3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one

C19H18ClNO3 — CID 75366775

IUPAC3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(CN(C)C)c(O)cc12
InChIInChI=1S/C19H18ClNO3/c1-11-15-9-16(22)13(10-21(2)3)8-17(15)24-19(23)18(11)12-4-6-14(20)7-5-12/h4-9,22H,10H2,1-3H3
InChIKeyXARPNASHRIBIOC-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.19
Rot. Bonds3

About 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one

3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one (PubChem CID 75366775) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one
PubChem CID75366775
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(CN(C)C)c(O)cc12
InChIInChI=1S/C19H18ClNO3/c1-11-15-9-16(22)13(10-21(2)3)8-17(15)24-19(23)18(11)12-4-6-14(20)7-5-12/h4-9,22H,10H2,1-3H3
InChIKeyXARPNASHRIBIOC-UHFFFAOYSA-N
XLogP4.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7204946
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-methylchromen-2-one
CID 90933686
4,6-dimethyl-3,7-diphenylpyrano[3,2-g]chromene-2,8-dione
CID 3437445
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one
CID 87705646
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
CID 3563283

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one (CID 75366775) is 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(CN(C)C)c(O)cc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one?
The InChIKey is XARPNASHRIBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-11-15-9-16(22)13(10-21(2)3)8-17(15)24-19(23)18(11)12-4-6-14(20)7-5-12/h4-9,22H,10H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one?
3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one has a molecular weight of 343.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 75366775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).