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

C28H18BrN3O6 — CID 5293264

IUPAC[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C28H18BrN3O6/c1-37-26-15-20(32(35)36)10-11-24(26)31-27(33)19(16-30)13-17-9-12-25(23(29)14-17)38-28(34)22-8-4-6-18-5-2-3-7-21(18)22/h2-15H,1H3,(H,31,33)/b19-13+
InChIKeyZUEATAOSHMGLQV-CPNJWEJPSA-N
MW572.37 g/mol
LogP6.28
Rot. Bonds7

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

[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (PubChem CID 5293264) has the molecular formula C28H18BrN3O6 and a molecular weight of 572.37 g/mol. Its IUPAC name is [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
PubChem CID5293264
Molecular FormulaC28H18BrN3O6
Molecular Weight572.37 g/mol
Exact Mass571.04
IUPAC Name[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C28H18BrN3O6/c1-37-26-15-20(32(35)36)10-11-24(26)31-27(33)19(16-30)13-17-9-12-25(23(29)14-17)38-28(34)22-8-4-6-18-5-2-3-7-21(18)22/h2-15H,1H3,(H,31,33)/b19-13+
InChIKeyZUEATAOSHMGLQV-CPNJWEJPSA-N
XLogP6.28
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.37
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4301425
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4279559
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 3134697

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (CID 5293264) is [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is ZUEATAOSHMGLQV-CPNJWEJPSA-N. The full InChI is InChI=1S/C28H18BrN3O6/c1-37-26-15-20(32(35)36)10-11-24(26)31-27(33)19(16-30)13-17-9-12-25(23(29)14-17)38-28(34)22-8-4-6-18-5-2-3-7-21(18)22/h2-15H,1H3,(H,31,33)/b19-13+.
What are the key properties of [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 572.37 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 5293264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).