7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one

C20H20BrNO3 — CID 134836131

IUPAC7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one
SMILESCCN(Cc1cc(OC)ccc1Br)c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H20BrNO3/c1-4-22(12-14-10-16(24-3)6-8-18(14)21)15-5-7-17-13(2)9-20(23)25-19(17)11-15/h5-11H,4,12H2,1-3H3
InChIKeyWJCNNWLQHCACMM-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.90
Rot. Bonds5

About 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one

7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one (PubChem CID 134836131) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one
PubChem CID134836131
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one
SMILESCCN(Cc1cc(OC)ccc1Br)c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H20BrNO3/c1-4-22(12-14-10-16(24-3)6-8-18(14)21)15-5-7-17-13(2)9-20(23)25-19(17)11-15/h5-11H,4,12H2,1-3H3
InChIKeyWJCNNWLQHCACMM-UHFFFAOYSA-N
XLogP4.90
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
4-[(N-ethylanilino)methyl]-6-methoxychromen-2-one
CID 23606551
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
N-[(2-bromophenyl)methyl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 134836166
3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one
CID 13109468
N-(2,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 57363248
2-N-[(2-bromo-5-methoxyphenyl)methyl]-2-N-ethylbenzene-1,2-diamine
CID 65323306
7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
CID 26000081
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one?
The IUPAC name of 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one (CID 134836131) is 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one is CCN(Cc1cc(OC)ccc1Br)c1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one?
The InChIKey is WJCNNWLQHCACMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-4-22(12-14-10-16(24-3)6-8-18(14)21)15-5-7-17-13(2)9-20(23)25-19(17)11-15/h5-11H,4,12H2,1-3H3.
What are the key properties of 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one?
7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one has a molecular weight of 402.29 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one is sourced from PubChem (CID 134836131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).