[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid

C14H15NO3 — CID 162728388

IUPAC[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid
SMILESC=C(/C=C\c1cc(NC(=O)O)ccc1C)C(C)=O
InChIInChI=1S/C14H15NO3/c1-9(11(3)16)4-6-12-8-13(15-14(17)18)7-5-10(12)2/h4-8,15H,1H2,2-3H3,(H,17,18)/b6-4-
InChIKeyKOUDTIFQFYRNOH-XQRVVYSFSA-N
MW245.28 g/mol
LogP3.24
Rot. Bonds4

About [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid

[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid (PubChem CID 162728388) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid
PubChem CID162728388
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid
SMILESC=C(/C=C\c1cc(NC(=O)O)ccc1C)C(C)=O
InChIInChI=1S/C14H15NO3/c1-9(11(3)16)4-6-12-8-13(15-14(17)18)7-5-10(12)2/h4-8,15H,1H2,2-3H3,(H,17,18)/b6-4-
InChIKeyKOUDTIFQFYRNOH-XQRVVYSFSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 77011726
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
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(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
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methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
CID 126716987
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(3-fluoro-4-formylphenyl)carbamic acid
CID 91366122
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
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3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid?
The IUPAC name of [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid (CID 162728388) is [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid.
What is the SMILES notation for [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid?
The canonical SMILES for [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid is C=C(/C=C\c1cc(NC(=O)O)ccc1C)C(C)=O.
What is the InChIKey of [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid?
The InChIKey is KOUDTIFQFYRNOH-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(11(3)16)4-6-12-8-13(15-14(17)18)7-5-10(12)2/h4-8,15H,1H2,2-3H3,(H,17,18)/b6-4-.
What are the key properties of [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid?
[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid has a molecular weight of 245.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid is sourced from PubChem (CID 162728388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).