2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

C37H50O2 — CID 21481736

IUPAC2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)C=C1C1CCCCC1
InChIInChI=1S/C37H50O2/c38-36-32(28-13-5-1-6-14-28)22-26(23-33(36)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)37(39)35(25-27)31-19-11-4-12-20-31/h21-25,28-31,38H,1-20H2
InChIKeyRNFKPPFAVMPPMA-UHFFFAOYSA-N
MW526.81 g/mol
LogP10.47
Rot. Bonds5

About 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 21481736) has the molecular formula C37H50O2 and a molecular weight of 526.81 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID21481736
Molecular FormulaC37H50O2
Molecular Weight526.81 g/mol
Exact Mass526.38
IUPAC Name2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)C=C1C1CCCCC1
InChIInChI=1S/C37H50O2/c38-36-32(28-13-5-1-6-14-28)22-26(23-33(36)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)37(39)35(25-27)31-19-11-4-12-20-31/h21-25,28-31,38H,1-20H2
InChIKeyRNFKPPFAVMPPMA-UHFFFAOYSA-N
XLogP10.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 21481736) is 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is O=C1C(C2CCCCC2)=CC(=Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)C=C1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is RNFKPPFAVMPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O2/c38-36-32(28-13-5-1-6-14-28)22-26(23-33(36)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)37(39)35(25-27)31-19-11-4-12-20-31/h21-25,28-31,38H,1-20H2.
What are the key properties of 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 526.81 g/mol, XLogP of 10.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).