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

C22H16BrClO4 — CID 91689875

IUPAC[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=C/C(=O)Cl)cc(Br)c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H16BrClO4/c1-2-27-19-13-14(10-11-20(24)25)12-18(23)21(19)28-22(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,2H2,1H3/b11-10+
InChIKeyDTXODOGLZCFJEE-ZHACJKMWSA-N
MW459.72 g/mol
LogP6.00
Rot. Bonds6

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

[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate (PubChem CID 91689875) has the molecular formula C22H16BrClO4 and a molecular weight of 459.72 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
PubChem CID91689875
Molecular FormulaC22H16BrClO4
Molecular Weight459.72 g/mol
Exact Mass457.99
IUPAC Name[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=C/C(=O)Cl)cc(Br)c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H16BrClO4/c1-2-27-19-13-14(10-11-20(24)25)12-18(23)21(19)28-22(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,2H2,1H3/b11-10+
InChIKeyDTXODOGLZCFJEE-ZHACJKMWSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864
(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
CID 4766628
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate (CID 91689875) is [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate is CCOc1cc(/C=C/C(=O)Cl)cc(Br)c1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is DTXODOGLZCFJEE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H16BrClO4/c1-2-27-19-13-14(10-11-20(24)25)12-18(23)21(19)28-22(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,2H2,1H3/b11-10+.
What are the key properties of [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate?
[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 459.72 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 91689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).