5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid

C36H28N2O10 — CID 156852350

IUPAC5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(OCc3ccccc3)cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2OCc2ccccc2)ccc1O
InChIInChI=1S/C36H28N2O10/c39-30-13-11-23(15-26(30)35(43)44)37-33(41)28-17-25(47-19-21-7-3-1-4-8-21)18-29(32(28)48-20-22-9-5-2-6-10-22)34(42)38-24-12-14-31(40)27(16-24)36(45)46/h1-18,39-40H,19-20H2,(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKeyLGOWBVHUJQXNFQ-UHFFFAOYSA-N
MW648.62 g/mol
LogP6.16
Rot. Bonds12

About 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid

5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 156852350) has the molecular formula C36H28N2O10 and a molecular weight of 648.62 g/mol. Its IUPAC name is 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid
PubChem CID156852350
Molecular FormulaC36H28N2O10
Molecular Weight648.62 g/mol
Exact Mass648.17
IUPAC Name5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(OCc3ccccc3)cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2OCc2ccccc2)ccc1O
InChIInChI=1S/C36H28N2O10/c39-30-13-11-23(15-26(30)35(43)44)37-33(41)28-17-25(47-19-21-7-3-1-4-8-21)18-29(32(28)48-20-22-9-5-2-6-10-22)34(42)38-24-12-14-31(40)27(16-24)36(45)46/h1-18,39-40H,19-20H2,(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKeyLGOWBVHUJQXNFQ-UHFFFAOYSA-N
XLogP6.16
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538
4-[(2-carboxybenzoyl)amino]-2-phenylmethoxybenzoic acid
CID 66574423
2-hydroxy-5-[(2-iodobenzoyl)amino]benzoic acid
CID 16773138
2-hydroxy-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 71036830
5-[[2-[(3-chlorophenoxy)methyl]furan-3-carbonyl]amino]-2-hydroxybenzoic acid
CID 4912676
N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
2,4,5-trimethyl-N-(4-phenylmethoxyphenyl)benzamide
CID 100708399
5-[(2-chloro-5-hydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 106500152

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid (CID 156852350) is 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(NC(=O)c2cc(OCc3ccccc3)cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2OCc2ccccc2)ccc1O.
What is the InChIKey of 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is LGOWBVHUJQXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O10/c39-30-13-11-23(15-26(30)35(43)44)37-33(41)28-17-25(47-19-21-7-3-1-4-8-21)18-29(32(28)48-20-22-9-5-2-6-10-22)34(42)38-24-12-14-31(40)27(16-24)36(45)46/h1-18,39-40H,19-20H2,(H,37,41)(H,38,42)(H,43,44)(H,45,46).
What are the key properties of 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid?
5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 648.62 g/mol, XLogP of 6.16, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156852350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).