4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol

C27H34O4 — CID 174668725

IUPAC4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol
SMILESCc1cc(C2=CCC(c3ccc(OCCC(C)O)cc3)C=C2)ccc1OCCC(C)O
InChIInChI=1S/C27H34O4/c1-19-18-25(10-13-27(19)31-17-15-21(3)29)24-6-4-22(5-7-24)23-8-11-26(12-9-23)30-16-14-20(2)28/h4,6-13,18,20-22,28-29H,5,14-17H2,1-3H3
InChIKeySQQBXMUPZBKMPQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.42
Rot. Bonds10

About 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol

4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol (PubChem CID 174668725) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol
PubChem CID174668725
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol
SMILESCc1cc(C2=CCC(c3ccc(OCCC(C)O)cc3)C=C2)ccc1OCCC(C)O
InChIInChI=1S/C27H34O4/c1-19-18-25(10-13-27(19)31-17-15-21(3)29)24-6-4-22(5-7-24)23-8-11-26(12-9-23)30-16-14-20(2)28/h4,6-13,18,20-22,28-29H,5,14-17H2,1-3H3
InChIKeySQQBXMUPZBKMPQ-UHFFFAOYSA-N
XLogP5.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol?
The IUPAC name of 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol (CID 174668725) is 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol?
The canonical SMILES for 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol is Cc1cc(C2=CCC(c3ccc(OCCC(C)O)cc3)C=C2)ccc1OCCC(C)O.
What is the InChIKey of 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol?
The InChIKey is SQQBXMUPZBKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-19-18-25(10-13-27(19)31-17-15-21(3)29)24-6-4-22(5-7-24)23-8-11-26(12-9-23)30-16-14-20(2)28/h4,6-13,18,20-22,28-29H,5,14-17H2,1-3H3.
What are the key properties of 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol?
4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol has a molecular weight of 422.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-hydroxybutoxy)-3-methylphenyl]cyclohexa-2,4-dien-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 174668725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).