[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate

C42H31NO11 — CID 89268703

IUPAC[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6O)cc5)cc4)cc3)cc2)c(O)c1
InChIInChI=1S/C42H31NO11/c1-50-33-19-21-35(37(44)23-33)41(48)53-31-15-7-27(8-16-31)39(46)43-29-11-3-25(4-12-29)26-5-13-30(14-6-26)52-40(47)28-9-17-32(18-10-28)54-42(49)36-22-20-34(51-2)24-38(36)45/h3-24,44-45H,1-2H3,(H,43,46)
InChIKeyWYUYUQXXOYRHLY-UHFFFAOYSA-N
MW725.71 g/mol
LogP7.69
Rot. Bonds11

About [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate

[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate (PubChem CID 89268703) has the molecular formula C42H31NO11 and a molecular weight of 725.71 g/mol. Its IUPAC name is [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate
PubChem CID89268703
Molecular FormulaC42H31NO11
Molecular Weight725.71 g/mol
Exact Mass725.19
IUPAC Name[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6O)cc5)cc4)cc3)cc2)c(O)c1
InChIInChI=1S/C42H31NO11/c1-50-33-19-21-35(37(44)23-33)41(48)53-31-15-7-27(8-16-31)39(46)43-29-11-3-25(4-12-29)26-5-13-30(14-6-26)52-40(47)28-9-17-32(18-10-28)54-42(49)36-22-20-34(51-2)24-38(36)45/h3-24,44-45H,1-2H3,(H,43,46)
InChIKeyWYUYUQXXOYRHLY-UHFFFAOYSA-N
XLogP7.69
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.71
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 23249025
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
[4-(4-hydroxyphenyl)phenyl] 4-[[4-(2-methoxy-2-oxoethyl)benzoyl]amino]benzoate
CID 89329547
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343
(4-benzamidophenyl) benzoate
CID 569583
2-hydroxy-4-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 155988762
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate (CID 89268703) is [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6O)cc5)cc4)cc3)cc2)c(O)c1.
What is the InChIKey of [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is WYUYUQXXOYRHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NO11/c1-50-33-19-21-35(37(44)23-33)41(48)53-31-15-7-27(8-16-31)39(46)43-29-11-3-25(4-12-29)26-5-13-30(14-6-26)52-40(47)28-9-17-32(18-10-28)54-42(49)36-22-20-34(51-2)24-38(36)45/h3-24,44-45H,1-2H3,(H,43,46).
What are the key properties of [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate?
[4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 725.71 g/mol, XLogP of 7.69, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[4-(2-hydroxy-4-methoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]carbamoyl]phenyl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 89268703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).