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

C26H23Cl2NO5 — CID 19207806

IUPAC[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C26H23Cl2NO5/c1-16(2)33-23-12-4-17(14-24(23)32-3)5-13-25(30)34-20-9-6-18(7-10-20)26(31)29-22-15-19(27)8-11-21(22)28/h4-16H,1-3H3,(H,29,31)/b13-5+
InChIKeyIYOVVUZOFOHZCN-WLRTZDKTSA-N
MW500.38 g/mol
LogP6.66
Rot. Bonds8

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

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 19207806) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID19207806
Molecular FormulaC26H23Cl2NO5
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C26H23Cl2NO5/c1-16(2)33-23-12-4-17(14-24(23)32-3)5-13-25(30)34-20-9-6-18(7-10-20)26(31)29-22-15-19(27)8-11-21(22)28/h4-16H,1-3H3,(H,29,31)/b13-5+
InChIKeyIYOVVUZOFOHZCN-WLRTZDKTSA-N
XLogP6.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185117
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
N-(2,5-dichlorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700247
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19181830
(4-propylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207775
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583304

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 19207806) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)ccc1OC(C)C.
What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is IYOVVUZOFOHZCN-WLRTZDKTSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-16(2)33-23-12-4-17(14-24(23)32-3)5-13-25(30)34-20-9-6-18(7-10-20)26(31)29-22-15-19(27)8-11-21(22)28/h4-16H,1-3H3,(H,29,31)/b13-5+.
What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 500.38 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 19207806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).