1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene

C54H68O2 — CID 59263993

IUPAC1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene
SMILESC/C=C/c1ccc(/C=C/c2ccc3c(-c4ccc(OCCC(C)CCCC(C)C)cc4)c(C)ccc3c2-c2ccc(OCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C54H68O2/c1-9-12-44-18-20-45(21-19-44)22-23-47-28-34-51-52(54(47)48-26-31-50(32-27-48)56-38-36-42(7)16-11-14-40(4)5)33-17-43(8)53(51)46-24-29-49(30-25-46)55-37-35-41(6)15-10-13-39(2)3/h9,12,17-34,39-42H,10-11,13-16,35-38H2,1-8H3/b12-9+,23-22+
InChIKeyMBHMNBCWYURUCR-BKTXWKQLSA-N
MW749.14 g/mol
LogP16.15
Rot. Bonds21

About 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene

1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene (PubChem CID 59263993) has the molecular formula C54H68O2 and a molecular weight of 749.14 g/mol. Its IUPAC name is 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene.

Molecular Properties

Compound Name1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene
PubChem CID59263993
Molecular FormulaC54H68O2
Molecular Weight749.14 g/mol
Exact Mass748.52
IUPAC Name1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene
SMILESC/C=C/c1ccc(/C=C/c2ccc3c(-c4ccc(OCCC(C)CCCC(C)C)cc4)c(C)ccc3c2-c2ccc(OCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C54H68O2/c1-9-12-44-18-20-45(21-19-44)22-23-47-28-34-51-52(54(47)48-26-31-50(32-27-48)56-38-36-42(7)16-11-14-40(4)5)33-17-43(8)53(51)46-24-29-49(30-25-46)55-37-35-41(6)15-10-13-39(2)3/h9,12,17-34,39-42H,10-11,13-16,35-38H2,1-8H3/b12-9+,23-22+
InChIKeyMBHMNBCWYURUCR-BKTXWKQLSA-N
XLogP16.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.14
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene?
The IUPAC name of 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene (CID 59263993) is 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene.
What is the SMILES notation for 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene?
The canonical SMILES for 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene is C/C=C/c1ccc(/C=C/c2ccc3c(-c4ccc(OCCC(C)CCCC(C)C)cc4)c(C)ccc3c2-c2ccc(OCCC(C)CCCC(C)C)cc2)cc1.
What is the InChIKey of 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene?
The InChIKey is MBHMNBCWYURUCR-BKTXWKQLSA-N. The full InChI is InChI=1S/C54H68O2/c1-9-12-44-18-20-45(21-19-44)22-23-47-28-34-51-52(54(47)48-26-31-50(32-27-48)56-38-36-42(7)16-11-14-40(4)5)33-17-43(8)53(51)46-24-29-49(30-25-46)55-37-35-41(6)15-10-13-39(2)3/h9,12,17-34,39-42H,10-11,13-16,35-38H2,1-8H3/b12-9+,23-22+.
What are the key properties of 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene?
1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene has a molecular weight of 749.14 g/mol, XLogP of 16.15, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene is sourced from PubChem (CID 59263993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).