3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C51H57N4O8P — CID 102501068

IUPAC3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCN2c3ccccc3C(C)(CCOP(OCCC#N)N(C(C)C)C(C)C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H57N4O8P/c1-37(2)54(38(3)4)64(61-33-13-31-52)62-34-30-49(5)46-16-11-12-17-47(46)53(50(49)29-28-39-36-43(55(56)57)22-27-48(39)63-50)32-35-60-51(40-14-9-8-10-15-40,41-18-23-44(58-6)24-19-41)42-20-25-45(59-7)26-21-42/h8-12,14-29,36-38H,13,30,32-35H2,1-7H3
InChIKeyJRNOCDPVQZCMBY-UHFFFAOYSA-N
MW885.01 g/mol
LogP11.18
Rot. Bonds20

About 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 102501068) has the molecular formula C51H57N4O8P and a molecular weight of 885.01 g/mol. Its IUPAC name is 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID102501068
Molecular FormulaC51H57N4O8P
Molecular Weight885.01 g/mol
Exact Mass884.39
IUPAC Name3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCN2c3ccccc3C(C)(CCOP(OCCC#N)N(C(C)C)C(C)C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H57N4O8P/c1-37(2)54(38(3)4)64(61-33-13-31-52)62-34-30-49(5)46-16-11-12-17-47(46)53(50(49)29-28-39-36-43(55(56)57)22-27-48(39)63-50)32-35-60-51(40-14-9-8-10-15-40,41-18-23-44(58-6)24-19-41)42-20-25-45(59-7)26-21-42/h8-12,14-29,36-38H,13,30,32-35H2,1-7H3
InChIKeyJRNOCDPVQZCMBY-UHFFFAOYSA-N
XLogP11.18
TPSA128.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67087915
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
CID 102325768
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175841392
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(2,4-dinitroanilino)hexanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 176832237
(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid
CID 20605716
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 102501068) is 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCN2c3ccccc3C(C)(CCOP(OCCC#N)N(C(C)C)C(C)C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is JRNOCDPVQZCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N4O8P/c1-37(2)54(38(3)4)64(61-33-13-31-52)62-34-30-49(5)46-16-11-12-17-47(46)53(50(49)29-28-39-36-43(55(56)57)22-27-48(39)63-50)32-35-60-51(40-14-9-8-10-15-40,41-18-23-44(58-6)24-19-41)42-20-25-45(59-7)26-21-42/h8-12,14-29,36-38H,13,30,32-35H2,1-7H3.
What are the key properties of 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 885.01 g/mol, XLogP of 11.18, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1'-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3'-methyl-6-nitrospiro[chromene-2,2'-indole]-3'-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 102501068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).