7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide

C25H28ClNO4 — CID 10433437

IUPAC7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide
SMILESCc1ccc2c(=O)ccoc2c1NC(=O)C(C)(C)CCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)
InChIKeyIEOHTSIMBAEKFQ-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.36
Rot. Bonds9

About 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide

7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide (PubChem CID 10433437) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide.

Molecular Properties

Compound Name7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide
PubChem CID10433437
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide
SMILESCc1ccc2c(=O)ccoc2c1NC(=O)C(C)(C)CCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)
InChIKeyIEOHTSIMBAEKFQ-UHFFFAOYSA-N
XLogP6.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
8-(4-chlorophenoxy)-N-(7-decoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethyloctanamide
CID 10393792
4-(4-chlorophenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 7790413
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
N-[2-(4-chlorophenoxy)ethyl]-2-methylfuran-3-carboxamide
CID 33183396
6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
CID 14327271
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one
CID 82064629
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethyl-8-(4-nitrophenoxy)octanamide
CID 86749976
3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
CID 82064643

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide?
The IUPAC name of 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide (CID 10433437) is 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide.
What is the SMILES notation for 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide?
The canonical SMILES for 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide is Cc1ccc2c(=O)ccoc2c1NC(=O)C(C)(C)CCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide?
The InChIKey is IEOHTSIMBAEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29).
What are the key properties of 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide?
7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide has a molecular weight of 441.96 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide is sourced from PubChem (CID 10433437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).