[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

C22H17BrO5 — CID 91689850

IUPAC[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOC(=O)/C=C/c1cc(Br)c(OC(=O)c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C22H17BrO5/c1-26-19-13-14(10-11-20(24)27-2)12-18(23)21(19)28-22(25)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3/b11-10+
InChIKeyXVSRYKZHMJEFNN-ZHACJKMWSA-N
MW441.28 g/mol
LogP5.02
Rot. Bonds5

About [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (PubChem CID 91689850) has the molecular formula C22H17BrO5 and a molecular weight of 441.28 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
PubChem CID91689850
Molecular FormulaC22H17BrO5
Molecular Weight441.28 g/mol
Exact Mass440.03
IUPAC Name[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOC(=O)/C=C/c1cc(Br)c(OC(=O)c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C22H17BrO5/c1-26-19-13-14(10-11-20(24)27-2)12-18(23)21(19)28-22(25)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3/b11-10+
InChIKeyXVSRYKZHMJEFNN-ZHACJKMWSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
CID 91689875
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (CID 91689850) is [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is COC(=O)/C=C/c1cc(Br)c(OC(=O)c2cccc3ccccc23)c(OC)c1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is XVSRYKZHMJEFNN-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H17BrO5/c1-26-19-13-14(10-11-20(24)27-2)12-18(23)21(19)28-22(25)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3/b11-10+.
What are the key properties of [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 441.28 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 91689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).