4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C28H29BrN2O7 — CID 126309567

IUPAC4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C28H29BrN2O7/c1-4-35-23-12-11-21(15-24(23)36-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)37-6-3)38-17-18-7-9-20(10-8-18)28(33)34/h7-16H,4-6,17H2,1-3H3,(H,31,32)(H,33,34)/b30-16+
InChIKeyMSHUCBNYTKHIHE-OKCVXOCRSA-N
MW585.45 g/mol
LogP5.69
Rot. Bonds13

About 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126309567) has the molecular formula C28H29BrN2O7 and a molecular weight of 585.45 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126309567
Molecular FormulaC28H29BrN2O7
Molecular Weight585.45 g/mol
Exact Mass584.12
IUPAC Name4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C28H29BrN2O7/c1-4-35-23-12-11-21(15-24(23)36-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)37-6-3)38-17-18-7-9-20(10-8-18)28(33)34/h7-16H,4-6,17H2,1-3H3,(H,31,32)(H,33,34)/b30-16+
InChIKeyMSHUCBNYTKHIHE-OKCVXOCRSA-N
XLogP5.69
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.45
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126309567) is 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)cc1OCC.
What is the InChIKey of 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is MSHUCBNYTKHIHE-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H29BrN2O7/c1-4-35-23-12-11-21(15-24(23)36-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)37-6-3)38-17-18-7-9-20(10-8-18)28(33)34/h7-16H,4-6,17H2,1-3H3,(H,31,32)(H,33,34)/b30-16+.
What are the key properties of 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 585.45 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126309567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).