1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one

C37H50O3 — CID 70445056

IUPAC1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
SMILESCCC(=O)C1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H50O3/c1-3-36(39)33-23-19-31(20-24-33)29-15-11-27(12-16-29)7-5-9-35(38)10-6-8-28-13-17-30(18-14-28)32-21-25-34(26-22-32)37(40)4-2/h11-18,31-34H,3-10,19-26H2,1-2H3
InChIKeyQAZWMDKTIOXYMR-UHFFFAOYSA-N
MW542.80 g/mol
LogP9.11
Rot. Bonds14

About 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one

1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one (PubChem CID 70445056) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one.

Molecular Properties

Compound Name1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
PubChem CID70445056
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Name1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
SMILESCCC(=O)C1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H50O3/c1-3-36(39)33-23-19-31(20-24-33)29-15-11-27(12-16-29)7-5-9-35(38)10-6-8-28-13-17-30(18-14-28)32-21-25-34(26-22-32)37(40)4-2/h11-18,31-34H,3-10,19-26H2,1-2H3
InChIKeyQAZWMDKTIOXYMR-UHFFFAOYSA-N
XLogP9.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
CID 70445259
2-[4-(4-cyclopropylphenyl)butanoylamino]-N-methylbutanamide
CID 166252359
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one?
The IUPAC name of 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one (CID 70445056) is 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one.
What is the SMILES notation for 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one?
The canonical SMILES for 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one is CCC(=O)C1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one?
The InChIKey is QAZWMDKTIOXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O3/c1-3-36(39)33-23-19-31(20-24-33)29-15-11-27(12-16-29)7-5-9-35(38)10-6-8-28-13-17-30(18-14-28)32-21-25-34(26-22-32)37(40)4-2/h11-18,31-34H,3-10,19-26H2,1-2H3.
What are the key properties of 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one?
1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one has a molecular weight of 542.80 g/mol, XLogP of 9.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one is sourced from PubChem (CID 70445056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).