bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone

C43H66O3 — CID 54218980

IUPACbis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone
SMILESCCCCCC1CCC(c2cc(CCCOC)ccc2C(=O)c2ccc(CCCOC)cc2C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C43H66O3/c1-5-7-9-13-33-17-23-37(24-18-33)41-31-35(15-11-29-45-3)21-27-39(41)43(44)40-28-22-36(16-12-30-46-4)32-42(40)38-25-19-34(20-26-38)14-10-8-6-2/h21-22,27-28,31-34,37-38H,5-20,23-26,29-30H2,1-4H3
InChIKeyQBEHOSCNNYWDED-UHFFFAOYSA-N
MW631.00 g/mol
LogP11.78
Rot. Bonds20

About bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone

bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone (PubChem CID 54218980) has the molecular formula C43H66O3 and a molecular weight of 631.00 g/mol. Its IUPAC name is bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone.

Molecular Properties

Compound Namebis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone
PubChem CID54218980
Molecular FormulaC43H66O3
Molecular Weight631.00 g/mol
Exact Mass630.50
IUPAC Namebis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone
SMILESCCCCCC1CCC(c2cc(CCCOC)ccc2C(=O)c2ccc(CCCOC)cc2C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C43H66O3/c1-5-7-9-13-33-17-23-37(24-18-33)41-31-35(15-11-29-45-3)21-27-39(41)43(44)40-28-22-36(16-12-30-46-4)32-42(40)38-25-19-34(20-26-38)14-10-8-6-2/h21-22,27-28,31-34,37-38H,5-20,23-26,29-30H2,1-4H3
InChIKeyQBEHOSCNNYWDED-UHFFFAOYSA-N
XLogP11.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone?
The IUPAC name of bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone (CID 54218980) is bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone.
What is the SMILES notation for bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone?
The canonical SMILES for bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone is CCCCCC1CCC(c2cc(CCCOC)ccc2C(=O)c2ccc(CCCOC)cc2C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone?
The InChIKey is QBEHOSCNNYWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O3/c1-5-7-9-13-33-17-23-37(24-18-33)41-31-35(15-11-29-45-3)21-27-39(41)43(44)40-28-22-36(16-12-30-46-4)32-42(40)38-25-19-34(20-26-38)14-10-8-6-2/h21-22,27-28,31-34,37-38H,5-20,23-26,29-30H2,1-4H3.
What are the key properties of bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone?
bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone has a molecular weight of 631.00 g/mol, XLogP of 11.78, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-methoxypropyl)-2-(4-pentylcyclohexyl)phenyl]methanone is sourced from PubChem (CID 54218980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).