4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol

C45H48O3 — CID 67817993

IUPAC4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Cc2cc(Cc3cc(CC=C)c(O)c(CC=C)c3)cc(Cc3cc(CC=C)c(O)c(CC=C)c3)c2)cc(CC=C)c1O
InChIInChI=1S/C45H48O3/c1-7-13-37-25-34(26-38(14-8-2)43(37)46)22-31-19-32(23-35-27-39(15-9-3)44(47)40(28-35)16-10-4)21-33(20-31)24-36-29-41(17-11-5)45(48)42(30-36)18-12-6/h7-12,19-21,25-30,46-48H,1-6,13-18,22-24H2
InChIKeyNTIYSNOWWDEDSC-UHFFFAOYSA-N
MW636.88 g/mol
LogP9.95
Rot. Bonds18

About 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol

4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol (PubChem CID 67817993) has the molecular formula C45H48O3 and a molecular weight of 636.88 g/mol. Its IUPAC name is 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol.

Molecular Properties

Compound Name4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol
PubChem CID67817993
Molecular FormulaC45H48O3
Molecular Weight636.88 g/mol
Exact Mass636.36
IUPAC Name4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Cc2cc(Cc3cc(CC=C)c(O)c(CC=C)c3)cc(Cc3cc(CC=C)c(O)c(CC=C)c3)c2)cc(CC=C)c1O
InChIInChI=1S/C45H48O3/c1-7-13-37-25-34(26-38(14-8-2)43(37)46)22-31-19-32(23-35-27-39(15-9-3)44(47)40(28-35)16-10-4)21-33(20-31)24-36-29-41(17-11-5)45(48)42(30-36)18-12-6/h7-12,19-21,25-30,46-48H,1-6,13-18,22-24H2
InChIKeyNTIYSNOWWDEDSC-UHFFFAOYSA-N
XLogP9.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol?
The IUPAC name of 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol (CID 67817993) is 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol.
What is the SMILES notation for 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol?
The canonical SMILES for 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol is C=CCc1cc(Cc2cc(Cc3cc(CC=C)c(O)c(CC=C)c3)cc(Cc3cc(CC=C)c(O)c(CC=C)c3)c2)cc(CC=C)c1O.
What is the InChIKey of 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol?
The InChIKey is NTIYSNOWWDEDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O3/c1-7-13-37-25-34(26-38(14-8-2)43(37)46)22-31-19-32(23-35-27-39(15-9-3)44(47)40(28-35)16-10-4)21-33(20-31)24-36-29-41(17-11-5)45(48)42(30-36)18-12-6/h7-12,19-21,25-30,46-48H,1-6,13-18,22-24H2.
What are the key properties of 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol?
4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol has a molecular weight of 636.88 g/mol, XLogP of 9.95, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol is sourced from PubChem (CID 67817993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).