7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

C19H13NO6 — CID 14398361

IUPAC7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCc1cc(=O)oc2c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)ccc12
InChIInChI=1S/C19H13NO6/c1-11-9-17(23)26-19-14(11)6-8-16(22)18(19)15(21)7-5-12-3-2-4-13(10-12)20(24)25/h2-10,22H,1H3/b7-5+
InChIKeyRHXCYOLHMNKUGD-FNORWQNLSA-N
MW351.31 g/mol
LogP3.61
Rot. Bonds4

About 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (PubChem CID 14398361) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
PubChem CID14398361
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCc1cc(=O)oc2c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)ccc12
InChIInChI=1S/C19H13NO6/c1-11-9-17(23)26-19-14(11)6-8-16(22)18(19)15(21)7-5-12-3-2-4-13(10-12)20(24)25/h2-10,22H,1H3/b7-5+
InChIKeyRHXCYOLHMNKUGD-FNORWQNLSA-N
XLogP3.61
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
7-hydroxy-8-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methylchromen-2-one
CID 6842564
8-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one
CID 6073975
6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 54689753
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (CID 14398361) is 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is Cc1cc(=O)oc2c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is RHXCYOLHMNKUGD-FNORWQNLSA-N. The full InChI is InChI=1S/C19H13NO6/c1-11-9-17(23)26-19-14(11)6-8-16(22)18(19)15(21)7-5-12-3-2-4-13(10-12)20(24)25/h2-10,22H,1H3/b7-5+.
What are the key properties of 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 351.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 14398361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).