3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid

C20H21NO3 — CID 108767687

IUPAC3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)17-9-6-15(7-10-17)8-11-19(22)21-13-16-4-3-5-18(12-16)20(23)24/h3-12,14H,13H2,1-2H3,(H,21,22)(H,23,24)/b11-8+
InChIKeyFVVDGIMNLAHWOF-DHZHZOJOSA-N
MW323.39 g/mol
LogP3.84
Rot. Bonds6

About 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid

3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 108767687) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID108767687
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)17-9-6-15(7-10-17)8-11-19(22)21-13-16-4-3-5-18(12-16)20(23)24/h3-12,14H,13H2,1-2H3,(H,21,22)(H,23,24)/b11-8+
InChIKeyFVVDGIMNLAHWOF-DHZHZOJOSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
CID 126802887
3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767707
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 108767687) is 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid is CC(C)c1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is FVVDGIMNLAHWOF-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)17-9-6-15(7-10-17)8-11-19(22)21-13-16-4-3-5-18(12-16)20(23)24/h3-12,14H,13H2,1-2H3,(H,21,22)(H,23,24)/b11-8+.
What are the key properties of 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).