4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid

C26H21BrO9 — CID 58500773

IUPAC4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1Br
InChIInChI=1S/C26H21BrO9/c1-3-15-5-4-14(10-22(15)27)13-35-26(33)19-9-7-16(11-20(19)24(30)31)36-17-6-8-18(23(28)29)21(12-17)25(32)34-2/h4-12H,3,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVXAIXROATGJZJR-UHFFFAOYSA-N
MW557.35 g/mol
LogP5.34
Rot. Bonds9

About 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid

4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid (PubChem CID 58500773) has the molecular formula C26H21BrO9 and a molecular weight of 557.35 g/mol. Its IUPAC name is 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
PubChem CID58500773
Molecular FormulaC26H21BrO9
Molecular Weight557.35 g/mol
Exact Mass556.04
IUPAC Name4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1Br
InChIInChI=1S/C26H21BrO9/c1-3-15-5-4-14(10-22(15)27)13-35-26(33)19-9-7-16(11-20(19)24(30)31)36-17-6-8-18(23(28)29)21(12-17)25(32)34-2/h4-12H,3,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVXAIXROATGJZJR-UHFFFAOYSA-N
XLogP5.34
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.35
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid with MolForge

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Related Compounds

4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
CID 101018692
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
CID 2637273
dimethyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 17296753
O-[(3-bromo-4-ethylphenyl)methyl]hydroxylamine
CID 130051996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid (CID 58500773) is 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1Br.
What is the InChIKey of 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid?
The InChIKey is VXAIXROATGJZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO9/c1-3-15-5-4-14(10-22(15)27)13-35-26(33)19-9-7-16(11-20(19)24(30)31)36-17-6-8-18(23(28)29)21(12-17)25(32)34-2/h4-12H,3,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid?
4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid has a molecular weight of 557.35 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).