3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene

C20H16BrClO — CID 135069114

IUPAC3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene
SMILESCc1c(OC/C=C/c2ccc(Cl)cc2)c(Br)cc2ccccc12
InChIInChI=1S/C20H16BrClO/c1-14-18-7-3-2-6-16(18)13-19(21)20(14)23-12-4-5-15-8-10-17(22)11-9-15/h2-11,13H,12H2,1H3/b5-4+
InChIKeyFMJCVRLQQDVNFM-SNAWJCMRSA-N
MW387.70 g/mol
LogP6.66
Rot. Bonds4

About 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene

3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene (PubChem CID 135069114) has the molecular formula C20H16BrClO and a molecular weight of 387.70 g/mol. Its IUPAC name is 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene.

Molecular Properties

Compound Name3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene
PubChem CID135069114
Molecular FormulaC20H16BrClO
Molecular Weight387.70 g/mol
Exact Mass386.01
IUPAC Name3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene
SMILESCc1c(OC/C=C/c2ccc(Cl)cc2)c(Br)cc2ccccc12
InChIInChI=1S/C20H16BrClO/c1-14-18-7-3-2-6-16(18)13-19(21)20(14)23-12-4-5-15-8-10-17(22)11-9-15/h2-11,13H,12H2,1H3/b5-4+
InChIKeyFMJCVRLQQDVNFM-SNAWJCMRSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene?
The IUPAC name of 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene (CID 135069114) is 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene.
What is the SMILES notation for 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene?
The canonical SMILES for 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene is Cc1c(OC/C=C/c2ccc(Cl)cc2)c(Br)cc2ccccc12.
What is the InChIKey of 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene?
The InChIKey is FMJCVRLQQDVNFM-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H16BrClO/c1-14-18-7-3-2-6-16(18)13-19(21)20(14)23-12-4-5-15-8-10-17(22)11-9-15/h2-11,13H,12H2,1H3/b5-4+.
What are the key properties of 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene?
3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene has a molecular weight of 387.70 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-1-methylnaphthalene is sourced from PubChem (CID 135069114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).