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

C29H21Cl2NO4 — CID 19181830

IUPAC[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H21Cl2NO4/c30-23-11-16-26(31)27(18-23)32-29(34)22-9-14-25(15-10-22)36-28(33)17-8-20-6-12-24(13-7-20)35-19-21-4-2-1-3-5-21/h1-18H,19H2,(H,32,34)/b17-8+
InChIKeyJLKYCPKGCANOJV-CAOOACKPSA-N
MW518.40 g/mol
LogP7.44
Rot. Bonds8

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

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19181830) has the molecular formula C29H21Cl2NO4 and a molecular weight of 518.40 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID19181830
Molecular FormulaC29H21Cl2NO4
Molecular Weight518.40 g/mol
Exact Mass517.08
IUPAC Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H21Cl2NO4/c30-23-11-16-26(31)27(18-23)32-29(34)22-9-14-25(15-10-22)36-28(33)17-8-20-6-12-24(13-7-20)35-19-21-4-2-1-3-5-21/h1-18H,19H2,(H,32,34)/b17-8+
InChIKeyJLKYCPKGCANOJV-CAOOACKPSA-N
XLogP7.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 57.44
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-(4-methoxyphenyl)prop-2-enoate
CID 19181724
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185117
N-(2-chlorophenyl)-4-phenylmethoxybenzamide
CID 1121131
N-(2,5-dichlorophenyl)-4-[(4-nitrophenoxy)methyl]benzamide
CID 1229718
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207806
benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
CID 4066862
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-phenylmethoxybenzamide
CID 46443447
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 19181830) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is JLKYCPKGCANOJV-CAOOACKPSA-N. The full InChI is InChI=1S/C29H21Cl2NO4/c30-23-11-16-26(31)27(18-23)32-29(34)22-9-14-25(15-10-22)36-28(33)17-8-20-6-12-24(13-7-20)35-19-21-4-2-1-3-5-21/h1-18H,19H2,(H,32,34)/b17-8+.
What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 518.40 g/mol, XLogP of 7.44, 8 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-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).