[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

C24H18BrCl2NO4 — CID 19185393

IUPAC[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H18BrCl2NO4/c1-2-31-22-11-6-17(25)13-16(22)5-12-23(29)32-19-8-3-15(4-9-19)24(30)28-21-14-18(26)7-10-20(21)27/h3-14H,2H2,1H3,(H,28,30)/b12-5+
InChIKeyPDHYDSDBZOPZBD-LFYBBSHMSA-N
MW535.22 g/mol
LogP7.03
Rot. Bonds7

About [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (PubChem CID 19185393) has the molecular formula C24H18BrCl2NO4 and a molecular weight of 535.22 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
PubChem CID19185393
Molecular FormulaC24H18BrCl2NO4
Molecular Weight535.22 g/mol
Exact Mass532.98
IUPAC Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H18BrCl2NO4/c1-2-31-22-11-6-17(25)13-16(22)5-12-23(29)32-19-8-3-15(4-9-19)24(30)28-21-14-18(26)7-10-20(21)27/h3-14H,2H2,1H3,(H,28,30)/b12-5+
InChIKeyPDHYDSDBZOPZBD-LFYBBSHMSA-N
XLogP7.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.22
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185345
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19181724
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19181830
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207806
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185117
4-[(3-bromobenzoyl)amino]-N-(2,5-dichlorophenyl)-3-methoxybenzamide
CID 1034731
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (CID 19185393) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is CCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The InChIKey is PDHYDSDBZOPZBD-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H18BrCl2NO4/c1-2-31-22-11-6-17(25)13-16(22)5-12-23(29)32-19-8-3-15(4-9-19)24(30)28-21-14-18(26)7-10-20(21)27/h3-14H,2H2,1H3,(H,28,30)/b12-5+.
What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate has a molecular weight of 535.22 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).