(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate

C25H17NO6 — CID 4285368

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1c(OC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H17NO6/c1-16-22(31-23(27)13-10-17-6-5-9-19(14-17)26(29)30)12-11-20-21(15-24(28)32-25(16)20)18-7-3-2-4-8-18/h2-15H,1H3
InChIKeyQQXFLIQNQRVZJN-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.30
Rot. Bonds5

About (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 4285368) has the molecular formula C25H17NO6 and a molecular weight of 427.41 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
PubChem CID4285368
Molecular FormulaC25H17NO6
Molecular Weight427.41 g/mol
Exact Mass427.11
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1c(OC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H17NO6/c1-16-22(31-23(27)13-10-17-6-5-9-19(14-17)26(29)30)12-11-20-21(15-24(28)32-25(16)20)18-7-3-2-4-8-18/h2-15H,1H3
InChIKeyQQXFLIQNQRVZJN-UHFFFAOYSA-N
XLogP5.30
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 4071237
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7917069
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8910672
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate (CID 4285368) is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate is Cc1c(OC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is QQXFLIQNQRVZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO6/c1-16-22(31-23(27)13-10-17-6-5-9-19(14-17)26(29)30)12-11-20-21(15-24(28)32-25(16)20)18-7-3-2-4-8-18/h2-15H,1H3.
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 427.41 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4285368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).