4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one

C19H15NO4 — CID 139238888

IUPAC4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one
SMILESCc1ccc(N/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H15NO4/c1-12-6-8-13(9-7-12)20-11-10-15(21)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-11,20,22H,1H3/b11-10+
InChIKeyQABUKFQZXSDRPO-ZHACJKMWSA-N
MW321.33 g/mol
LogP3.62
Rot. Bonds4

About 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one

4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one (PubChem CID 139238888) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one
PubChem CID139238888
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one
SMILESCc1ccc(N/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H15NO4/c1-12-6-8-13(9-7-12)20-11-10-15(21)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-11,20,22H,1H3/b11-10+
InChIKeyQABUKFQZXSDRPO-ZHACJKMWSA-N
XLogP3.62
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
CID 143019370
(E)-1-(1-benzofuran-2-yl)-3-(4-methylanilino)prop-2-en-1-one
CID 177371968
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54736161
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one (CID 139238888) is 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one is Cc1ccc(N/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one?
The InChIKey is QABUKFQZXSDRPO-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12-6-8-13(9-7-12)20-11-10-15(21)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-11,20,22H,1H3/b11-10+.
What are the key properties of 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one?
4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one has a molecular weight of 321.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 139238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).