(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione

C14H15NO3 — CID 135449055

IUPAC(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione
SMILES[H]/N=C(C(=O)c1ccc(C)cc1)\C(C(C)=O)=C(/C)O
InChIInChI=1S/C14H15NO3/c1-8-4-6-11(7-5-8)14(18)13(15)12(9(2)16)10(3)17/h4-7,15-16H,1-3H3/b12-9+,15-13+
InChIKeyOMKGDNLEMTVNLE-QQFPHPJOSA-N
MW245.28 g/mol
LogP2.62
Rot. Bonds4

About (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione

(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione (PubChem CID 135449055) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione
PubChem CID135449055
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione
SMILES[H]/N=C(C(=O)c1ccc(C)cc1)\C(C(C)=O)=C(/C)O
InChIInChI=1S/C14H15NO3/c1-8-4-6-11(7-5-8)14(18)13(15)12(9(2)16)10(3)17/h4-7,15-16H,1-3H3/b12-9+,15-13+
InChIKeyOMKGDNLEMTVNLE-QQFPHPJOSA-N
XLogP2.62
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one
CID 102162464
1-(4-methylphenyl)ethanimine;hydrochloride
CID 131845076
2-imino-1-(4-phenylphenyl)hexane-1,3-dione
CID 123907711
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
acetic acid;4-methylbenzoic acid
CID 68925030
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
carbonic acid;1,4-xylene
CID 89415214
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione (CID 135449055) is (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione is [H]/N=C(C(=O)c1ccc(C)cc1)\C(C(C)=O)=C(/C)O.
What is the InChIKey of (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione?
The InChIKey is OMKGDNLEMTVNLE-QQFPHPJOSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8-4-6-11(7-5-8)14(18)13(15)12(9(2)16)10(3)17/h4-7,15-16H,1-3H3/b12-9+,15-13+.
What are the key properties of (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione?
(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione has a molecular weight of 245.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione is sourced from PubChem (CID 135449055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).