2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid

C18H17NO4 — CID 167742413

IUPAC2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
SMILESC=CCOC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-11-23-18(22)19-12-13-7-9-14(10-8-13)15-5-3-4-6-16(15)17(20)21/h2-10H,1,11-12H2,(H,19,22)(H,20,21)
InChIKeyVQGPPHZPDXMGRH-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid

2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid (PubChem CID 167742413) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
PubChem CID167742413
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
SMILESC=CCOC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-11-23-18(22)19-12-13-7-9-14(10-8-13)15-5-3-4-6-16(15)17(20)21/h2-10H,1,11-12H2,(H,19,22)(H,20,21)
InChIKeyVQGPPHZPDXMGRH-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
CID 63074103
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 11113084
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
CID 123763857
prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
CID 123602498
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701521
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3350710
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid
CID 70492231
prop-2-enyl 2-[4-(2-hydroxyphenyl)phenyl]acetate
CID 67659535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid (CID 167742413) is 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid is C=CCOC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid?
The InChIKey is VQGPPHZPDXMGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-11-23-18(22)19-12-13-7-9-14(10-8-13)15-5-3-4-6-16(15)17(20)21/h2-10H,1,11-12H2,(H,19,22)(H,20,21).
What are the key properties of 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid?
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 167742413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).