[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C43H38BrNO12 — CID 90300054

IUPAC[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(Br)c4)nc3cc2C)cc1
InChIInChI=1S/C43H38BrNO12/c1-4-38(46)53-22-8-6-20-51-31-15-10-28(11-16-31)41(48)55-36-19-14-30(25-34(36)44)40-45-35-24-27(3)37(26-33(35)43(50)57-40)56-42(49)29-12-17-32(18-13-29)52-21-7-9-23-54-39(47)5-2/h4-5,10-19,24-26H,1-2,6-9,20-23H2,3H3
InChIKeyGWSYDDFLWBMWQA-UHFFFAOYSA-N
MW840.68 g/mol
LogP8.14
Rot. Bonds19

About [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90300054) has the molecular formula C43H38BrNO12 and a molecular weight of 840.68 g/mol. Its IUPAC name is [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID90300054
Molecular FormulaC43H38BrNO12
Molecular Weight840.68 g/mol
Exact Mass839.16
IUPAC Name[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(Br)c4)nc3cc2C)cc1
InChIInChI=1S/C43H38BrNO12/c1-4-38(46)53-22-8-6-20-51-31-15-10-28(11-16-31)41(48)55-36-19-14-30(25-34(36)44)40-45-35-24-27(3)37(26-33(35)43(50)57-40)56-42(49)29-12-17-32(18-13-29)52-21-7-9-23-54-39(47)5-2/h4-5,10-19,24-26H,1-2,6-9,20-23H2,3H3
InChIKeyGWSYDDFLWBMWQA-UHFFFAOYSA-N
XLogP8.14
TPSA166.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.68
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90300340
[2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90299965
[2-[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-7-methyl-4-oxo-3,1-benzoxazin-6-yl] 3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[7-methyl-2-[3-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-4-oxo-3,1-benzoxazin-6-yl] 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 158460139
[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 90299968
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90300054) is [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(Br)c4)nc3cc2C)cc1.
What is the InChIKey of [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is GWSYDDFLWBMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38BrNO12/c1-4-38(46)53-22-8-6-20-51-31-15-10-28(11-16-31)41(48)55-36-19-14-30(25-34(36)44)40-45-35-24-27(3)37(26-33(35)43(50)57-40)56-42(49)29-12-17-32(18-13-29)52-21-7-9-23-54-39(47)5-2/h4-5,10-19,24-26H,1-2,6-9,20-23H2,3H3.
What are the key properties of [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 840.68 g/mol, XLogP of 8.14, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90300054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).