4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate

C65H64N4O16 — CID 88954358

IUPAC4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCOC(=O)CCC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)CCC(=O)OCCN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])cc(OC)c4O5)cc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C65H64N4O16/c1-61(2,43-17-21-47(22-18-43)82-57(72)27-25-55(70)80-35-33-66-51-15-11-9-13-49(51)62(3,4)64(66)31-29-41-37-45(68(74)75)39-53(78-7)59(41)84-64)44-19-23-48(24-20-44)83-58(73)28-26-56(71)81-36-34-67-52-16-12-10-14-50(52)63(5,6)65(67)32-30-42-38-46(69(76)77)40-54(79-8)60(42)85-65/h9-24,29-32,37-40H,25-28,33-36H2,1-8H3
InChIKeyDMMNMXVJPUJJFB-UHFFFAOYSA-N
MW1157.24 g/mol
LogP11.50
Rot. Bonds20

About 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate

4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate (PubChem CID 88954358) has the molecular formula C65H64N4O16 and a molecular weight of 1157.24 g/mol. Its IUPAC name is 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate
PubChem CID88954358
Molecular FormulaC65H64N4O16
Molecular Weight1157.24 g/mol
Exact Mass1156.43
IUPAC Name4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCOC(=O)CCC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)CCC(=O)OCCN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])cc(OC)c4O5)cc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C65H64N4O16/c1-61(2,43-17-21-47(22-18-43)82-57(72)27-25-55(70)80-35-33-66-51-15-11-9-13-49(51)62(3,4)64(66)31-29-41-37-45(68(74)75)39-53(78-7)59(41)84-64)44-19-23-48(24-20-44)83-58(73)28-26-56(71)81-36-34-67-52-16-12-10-14-50(52)63(5,6)65(67)32-30-42-38-46(69(76)77)40-54(79-8)60(42)85-65/h9-24,29-32,37-40H,25-28,33-36H2,1-8H3
InChIKeyDMMNMXVJPUJJFB-UHFFFAOYSA-N
XLogP11.50
TPSA234.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.24
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate with MolForge

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Related Compounds

1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
CID 72537120
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate
CID 70954401
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate
CID 58298835
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 15445129
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate?
The IUPAC name of 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate (CID 88954358) is 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate.
What is the SMILES notation for 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate?
The canonical SMILES for 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCOC(=O)CCC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)CCC(=O)OCCN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])cc(OC)c4O5)cc3)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate?
The InChIKey is DMMNMXVJPUJJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64N4O16/c1-61(2,43-17-21-47(22-18-43)82-57(72)27-25-55(70)80-35-33-66-51-15-11-9-13-49(51)62(3,4)64(66)31-29-41-37-45(68(74)75)39-53(78-7)59(41)84-64)44-19-23-48(24-20-44)83-58(73)28-26-56(71)81-36-34-67-52-16-12-10-14-50(52)63(5,6)65(67)32-30-42-38-46(69(76)77)40-54(79-8)60(42)85-65/h9-24,29-32,37-40H,25-28,33-36H2,1-8H3.
What are the key properties of 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate?
4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate has a molecular weight of 1157.24 g/mol, XLogP of 11.50, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate is sourced from PubChem (CID 88954358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).