1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one

C37H48O2 — CID 91073436

IUPAC1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H48O2/c1-3-5-7-8-9-10-11-12-14-30-39-36-27-18-32(19-28-36)20-29-37(38)35-25-23-34(24-26-35)33-21-16-31(17-22-33)15-13-6-4-2/h16-29H,3-15,30H2,1-2H3
InChIKeyBIAOQDYAMMNBMG-UHFFFAOYSA-N
MW524.79 g/mol
LogP10.89
Rot. Bonds19

About 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one

1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one (PubChem CID 91073436) has the molecular formula C37H48O2 and a molecular weight of 524.79 g/mol. Its IUPAC name is 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
PubChem CID91073436
Molecular FormulaC37H48O2
Molecular Weight524.79 g/mol
Exact Mass524.37
IUPAC Name1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H48O2/c1-3-5-7-8-9-10-11-12-14-30-39-36-27-18-32(19-28-36)20-29-37(38)35-25-23-34(24-26-35)33-21-16-31(17-22-33)15-13-6-4-2/h16-29H,3-15,30H2,1-2H3
InChIKeyBIAOQDYAMMNBMG-UHFFFAOYSA-N
XLogP10.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one (CID 91073436) is 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one?
The InChIKey is BIAOQDYAMMNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O2/c1-3-5-7-8-9-10-11-12-14-30-39-36-27-18-32(19-28-36)20-29-37(38)35-25-23-34(24-26-35)33-21-16-31(17-22-33)15-13-6-4-2/h16-29H,3-15,30H2,1-2H3.
What are the key properties of 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one?
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one has a molecular weight of 524.79 g/mol, XLogP of 10.89, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91073436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).