methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate

C20H17BrO3 — CID 4059731

IUPACmethyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)c(Br)c2c1
InChIInChI=1S/C20H17BrO3/c1-13-10-15(20(22)23-2)11-17-16(13)8-9-18(19(17)21)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyWQHIZZCMFOVRCC-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.28
Rot. Bonds4

About methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate

methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate (PubChem CID 4059731) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
PubChem CID4059731
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Namemethyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2ccc(OCc3ccccc3)c(Br)c2c1
InChIInChI=1S/C20H17BrO3/c1-13-10-15(20(22)23-2)11-17-16(13)8-9-18(19(17)21)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyWQHIZZCMFOVRCC-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate (CID 4059731) is methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate is COC(=O)c1cc(C)c2ccc(OCc3ccccc3)c(Br)c2c1.
What is the InChIKey of methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
The InChIKey is WQHIZZCMFOVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-13-10-15(20(22)23-2)11-17-16(13)8-9-18(19(17)21)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate?
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 4059731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).