4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one

C32H42N2O4 — CID 170712521

IUPAC4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
SMILESCCCc1c(C)c2cc(NC(C)C)ccc2oc1=O.CCCc1c(C)c2ccc(NC(C)C)cc2oc1=O
InChIInChI=1S/2C16H21NO2/c1-5-6-14-11(4)13-8-7-12(17-10(2)3)9-15(13)19-16(14)18;1-5-6-13-11(4)14-9-12(17-10(2)3)7-8-15(14)19-16(13)18/h2*7-10,17H,5-6H2,1-4H3
InChIKeyPHDLMNLTFGJGPN-UHFFFAOYSA-N
MW518.70 g/mol
LogP7.75
Rot. Bonds8

About 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one

4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one (PubChem CID 170712521) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one.

Molecular Properties

Compound Name4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
PubChem CID170712521
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
SMILESCCCc1c(C)c2cc(NC(C)C)ccc2oc1=O.CCCc1c(C)c2ccc(NC(C)C)cc2oc1=O
InChIInChI=1S/2C16H21NO2/c1-5-6-14-11(4)13-8-7-12(17-10(2)3)9-15(13)19-16(14)18;1-5-6-13-11(4)14-9-12(17-10(2)3)7-8-15(14)19-16(13)18/h2*7-10,17H,5-6H2,1-4H3
InChIKeyPHDLMNLTFGJGPN-UHFFFAOYSA-N
XLogP7.75
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
3-butyl-7-(propan-2-ylamino)chromen-2-one
CID 170712453
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
CID 3066744
ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
CID 152691120
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one?
The IUPAC name of 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one (CID 170712521) is 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one.
What is the SMILES notation for 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one?
The canonical SMILES for 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one is CCCc1c(C)c2cc(NC(C)C)ccc2oc1=O.CCCc1c(C)c2ccc(NC(C)C)cc2oc1=O.
What is the InChIKey of 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one?
The InChIKey is PHDLMNLTFGJGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21NO2/c1-5-6-14-11(4)13-8-7-12(17-10(2)3)9-15(13)19-16(14)18;1-5-6-13-11(4)14-9-12(17-10(2)3)7-8-15(14)19-16(13)18/h2*7-10,17H,5-6H2,1-4H3.
What are the key properties of 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one?
4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one has a molecular weight of 518.70 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one is sourced from PubChem (CID 170712521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).