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

C23H17Cl2NO4 — CID 19181724

IUPAC[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C23H17Cl2NO4/c1-29-18-8-2-15(3-9-18)4-13-22(27)30-19-10-5-16(6-11-19)23(28)26-21-14-17(24)7-12-20(21)25/h2-14H,1H3,(H,26,28)/b13-4+
InChIKeyNRTCBNXRHJZVEE-YIXHJXPBSA-N
MW442.30 g/mol
LogP5.87
Rot. Bonds6

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

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 19181724) has the molecular formula C23H17Cl2NO4 and a molecular weight of 442.30 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID19181724
Molecular FormulaC23H17Cl2NO4
Molecular Weight442.30 g/mol
Exact Mass441.05
IUPAC Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C23H17Cl2NO4/c1-29-18-8-2-15(3-9-18)4-13-22(27)30-19-10-5-16(6-11-19)23(28)26-21-14-17(24)7-12-20(21)25/h2-14H,1H3,(H,26,28)/b13-4+
InChIKeyNRTCBNXRHJZVEE-YIXHJXPBSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.87
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

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207806
[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-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185117
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
N-(2-bromo-5-chlorophenyl)-4-methoxybenzamide
CID 81271849
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate
CID 2071959
N-(2,5-dichlorophenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265291
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 19181724) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is NRTCBNXRHJZVEE-YIXHJXPBSA-N. The full InChI is InChI=1S/C23H17Cl2NO4/c1-29-18-8-2-15(3-9-18)4-13-22(27)30-19-10-5-16(6-11-19)23(28)26-21-14-17(24)7-12-20(21)25/h2-14H,1H3,(H,26,28)/b13-4+.
What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 442.30 g/mol, XLogP of 5.87, 6 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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19181724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).