[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

C26H24ClNO5 — CID 19185014

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OC
InChIInChI=1S/C26H24ClNO5/c1-3-16-32-23-14-4-18(17-24(23)31-2)5-15-25(29)33-22-12-6-19(7-13-22)26(30)28-21-10-8-20(27)9-11-21/h4-15,17H,3,16H2,1-2H3,(H,28,30)/b15-5+
InChIKeyAUQMEDUKKNIJTD-PJQLUOCWSA-N
MW465.93 g/mol
LogP6.01
Rot. Bonds9

About [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 19185014) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID19185014
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OC
InChIInChI=1S/C26H24ClNO5/c1-3-16-32-23-14-4-18(17-24(23)31-2)5-15-25(29)33-22-12-6-19(7-13-22)26(30)28-21-10-8-20(27)9-11-21/h4-15,17H,3,16H2,1-2H3,(H,28,30)/b15-5+
InChIKeyAUQMEDUKKNIJTD-PJQLUOCWSA-N
XLogP6.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 56.01
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-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 34733409
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185071
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207806
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
N-cyclopentyl-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzamide
CID 98873929

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 19185014) is [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OC.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is AUQMEDUKKNIJTD-PJQLUOCWSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-3-16-32-23-14-4-18(17-24(23)31-2)5-15-25(29)33-22-12-6-19(7-13-22)26(30)28-21-10-8-20(27)9-11-21/h4-15,17H,3,16H2,1-2H3,(H,28,30)/b15-5+.
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 465.93 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).