(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate

C20H14O5 — CID 166955493

IUPAC(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14O5/c1-12-7-3-5-9-16(12)24-19(22)13(2)18(21)15-11-14-8-4-6-10-17(14)25-20(15)23/h3-11H,2H2,1H3
InChIKeyNQPZQWJHUHGEIQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.45
Rot. Bonds4

About (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate

(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate (PubChem CID 166955493) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate
PubChem CID166955493
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14O5/c1-12-7-3-5-9-16(12)24-19(22)13(2)18(21)15-11-14-8-4-6-10-17(14)25-20(15)23/h3-11H,2H2,1H3
InChIKeyNQPZQWJHUHGEIQ-UHFFFAOYSA-N
XLogP3.45
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
N-(2-methyl-4-pyridinyl)-2-oxochromene-3-carboxamide
CID 110757271
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
CID 4583813

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate?
The IUPAC name of (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate (CID 166955493) is (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate.
What is the SMILES notation for (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate?
The canonical SMILES for (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate is C=C(C(=O)Oc1ccccc1C)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate?
The InChIKey is NQPZQWJHUHGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c1-12-7-3-5-9-16(12)24-19(22)13(2)18(21)15-11-14-8-4-6-10-17(14)25-20(15)23/h3-11H,2H2,1H3.
What are the key properties of (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate?
(2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate has a molecular weight of 334.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(2-oxochromene-3-carbonyl)prop-2-enoate is sourced from PubChem (CID 166955493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).