2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid

C23H19NO5 — CID 89335656

IUPAC2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid
SMILESC=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C23H19NO5/c1-15(17-7-6-10-19(13-17)28-16(2)25)24-22-14-20(11-12-21(22)23(26)27)29-18-8-4-3-5-9-18/h3-14,24H,1H2,2H3,(H,26,27)
InChIKeyOFSVCQGAZSSOKB-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.19
Rot. Bonds7

About 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid

2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid (PubChem CID 89335656) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid
PubChem CID89335656
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid
SMILESC=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C23H19NO5/c1-15(17-7-6-10-19(13-17)28-16(2)25)24-22-14-20(11-12-21(22)23(26)27)29-18-8-4-3-5-9-18/h3-14,24H,1H2,2H3,(H,26,27)
InChIKeyOFSVCQGAZSSOKB-UHFFFAOYSA-N
XLogP5.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
CID 143240188
2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472
2-[(2-hydroxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67343612
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
phenoxybenzene;phenyl acetate
CID 159251324

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid?
The IUPAC name of 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid (CID 89335656) is 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid.
What is the SMILES notation for 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid?
The canonical SMILES for 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid is C=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cccc(OC(C)=O)c1.
What is the InChIKey of 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid?
The InChIKey is OFSVCQGAZSSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-15(17-7-6-10-19(13-17)28-16(2)25)24-22-14-20(11-12-21(22)23(26)27)29-18-8-4-3-5-9-18/h3-14,24H,1H2,2H3,(H,26,27).
What are the key properties of 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid?
2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid has a molecular weight of 389.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid is sourced from PubChem (CID 89335656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).