1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene

C18H18BrClO — CID 90086986

IUPAC1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene
SMILESCOc1c(C)c(Br)cc(Cc2ccc(C3CC3)cc2)c1Cl
InChIInChI=1S/C18H18BrClO/c1-11-16(19)10-15(17(20)18(11)21-2)9-12-3-5-13(6-4-12)14-7-8-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNGKLGVURLZJAAK-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.89
Rot. Bonds4

About 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene

1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene (PubChem CID 90086986) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene
PubChem CID90086986
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene
SMILESCOc1c(C)c(Br)cc(Cc2ccc(C3CC3)cc2)c1Cl
InChIInChI=1S/C18H18BrClO/c1-11-16(19)10-15(17(20)18(11)21-2)9-12-3-5-13(6-4-12)14-7-8-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNGKLGVURLZJAAK-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene (CID 90086986) is 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene is COc1c(C)c(Br)cc(Cc2ccc(C3CC3)cc2)c1Cl.
What is the InChIKey of 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene?
The InChIKey is NGKLGVURLZJAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-11-16(19)10-15(17(20)18(11)21-2)9-12-3-5-13(6-4-12)14-7-8-14/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene?
1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene has a molecular weight of 365.70 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-5-[(4-cyclopropylphenyl)methyl]-3-methoxy-2-methylbenzene is sourced from PubChem (CID 90086986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).