methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C25H17BrCl2N2O4 — CID 126045704

IUPACmethyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H17BrCl2N2O4/c1-33-25(32)16-4-8-21(9-5-16)30-24(31)18(13-29)10-17-11-20(27)12-22(28)23(17)34-14-15-2-6-19(26)7-3-15/h2-12H,14H2,1H3,(H,30,31)/b18-10+
InChIKeyCELFOXROIBVALP-VCHYOVAHSA-N
MW560.23 g/mol
LogP6.67
Rot. Bonds7

About methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126045704) has the molecular formula C25H17BrCl2N2O4 and a molecular weight of 560.23 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126045704
Molecular FormulaC25H17BrCl2N2O4
Molecular Weight560.23 g/mol
Exact Mass557.97
IUPAC Namemethyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H17BrCl2N2O4/c1-33-25(32)16-4-8-21(9-5-16)30-24(31)18(13-29)10-17-11-20(27)12-22(28)23(17)34-14-15-2-6-19(26)7-3-15/h2-12H,14H2,1H3,(H,30,31)/b18-10+
InChIKeyCELFOXROIBVALP-VCHYOVAHSA-N
XLogP6.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.23
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126052714
(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126056257
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126056013
(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126055079
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703
2-cyano-3-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 3584211
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126265201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126045704) is methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is CELFOXROIBVALP-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O4/c1-33-25(32)16-4-8-21(9-5-16)30-24(31)18(13-29)10-17-11-20(27)12-22(28)23(17)34-14-15-2-6-19(26)7-3-15/h2-12H,14H2,1H3,(H,30,31)/b18-10+.
What are the key properties of methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 560.23 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126045704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).