(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate

C20H16BrNO4 — CID 91689864

IUPAC(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
SMILESCCOc1cc(C(N)=O)cc(Br)c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16BrNO4/c1-2-25-17-11-13(19(22)23)10-16(21)18(17)26-20(24)15-9-5-7-12-6-3-4-8-14(12)15/h3-11H,2H2,1H3,(H2,22,23)
InChIKeyKRDXALNAFBHIGZ-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.32
Rot. Bonds5

About (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate

(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate (PubChem CID 91689864) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
PubChem CID91689864
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
SMILESCCOc1cc(C(N)=O)cc(Br)c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16BrNO4/c1-2-25-17-11-13(19(22)23)10-16(21)18(17)26-20(24)15-9-5-7-12-6-3-4-8-14(12)15/h3-11H,2H2,1H3,(H2,22,23)
InChIKeyKRDXALNAFBHIGZ-UHFFFAOYSA-N
XLogP4.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
CID 91689875
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
N-[amino(naphthalen-1-yl)methylidene]-3,4-diethoxybenzamide
CID 143910203
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate?
The IUPAC name of (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate (CID 91689864) is (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate?
The canonical SMILES for (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate is CCOc1cc(C(N)=O)cc(Br)c1OC(=O)c1cccc2ccccc12.
What is the InChIKey of (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate?
The InChIKey is KRDXALNAFBHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-2-25-17-11-13(19(22)23)10-16(21)18(17)26-20(24)15-9-5-7-12-6-3-4-8-14(12)15/h3-11H,2H2,1H3,(H2,22,23).
What are the key properties of (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate?
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 91689864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).