3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one

C19H18BrNO3 — CID 13109468

IUPAC3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one
SMILESCCN(Cc1c(Br)c(=O)oc2cc(OC)ccc12)c1ccccc1
InChIInChI=1S/C19H18BrNO3/c1-3-21(13-7-5-4-6-8-13)12-16-15-10-9-14(23-2)11-17(15)24-19(22)18(16)20/h4-11H,3,12H2,1-2H3
InChIKeyRRHIPQCLAOXKOL-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.59
Rot. Bonds5

About 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one

3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one (PubChem CID 13109468) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one
PubChem CID13109468
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one
SMILESCCN(Cc1c(Br)c(=O)oc2cc(OC)ccc12)c1ccccc1
InChIInChI=1S/C19H18BrNO3/c1-3-21(13-7-5-4-6-8-13)12-16-15-10-9-14(23-2)11-17(15)24-19(22)18(16)20/h4-11H,3,12H2,1-2H3
InChIKeyRRHIPQCLAOXKOL-UHFFFAOYSA-N
XLogP4.59
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.59
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

4-[(N-ethylanilino)methyl]-6-methoxychromen-2-one
CID 23606551
8-methoxynaphtho[1,2-c]chromen-5-one
CID 118617567
4-(bromomethyl)-7-methoxy-3-phosphanylchromen-2-one
CID 118609362
7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one
CID 134836131
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
CID 118617487
2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
CID 7061909
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
2-bromo-6-methoxy-3-phenyl-1-benzofuran
CID 21436790

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one?
The IUPAC name of 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one (CID 13109468) is 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one is CCN(Cc1c(Br)c(=O)oc2cc(OC)ccc12)c1ccccc1.
What is the InChIKey of 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one?
The InChIKey is RRHIPQCLAOXKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-3-21(13-7-5-4-6-8-13)12-16-15-10-9-14(23-2)11-17(15)24-19(22)18(16)20/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one?
3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one has a molecular weight of 388.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(N-ethylanilino)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 13109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).