(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate

C23H26ClNO3 — CID 54185324

IUPAC(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
SMILESCCCCCCCc1ccc(C=CC(=O)Oc2ccc(C(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C23H26ClNO3/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(26)28-19-13-14-20(23(25)27)21(24)16-19/h8-16H,2-7H2,1H3,(H2,25,27)
InChIKeyPERWYHJCAZWERX-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.57
Rot. Bonds10

About (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate

(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate (PubChem CID 54185324) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
PubChem CID54185324
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
SMILESCCCCCCCc1ccc(C=CC(=O)Oc2ccc(C(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C23H26ClNO3/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(26)28-19-13-14-20(23(25)27)21(24)16-19/h8-16H,2-7H2,1H3,(H2,25,27)
InChIKeyPERWYHJCAZWERX-UHFFFAOYSA-N
XLogP5.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate
CID 70533515
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate?
The IUPAC name of (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate (CID 54185324) is (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate.
What is the SMILES notation for (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate?
The canonical SMILES for (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate is CCCCCCCc1ccc(C=CC(=O)Oc2ccc(C(N)=O)c(Cl)c2)cc1.
What is the InChIKey of (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate?
The InChIKey is PERWYHJCAZWERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(26)28-19-13-14-20(23(25)27)21(24)16-19/h8-16H,2-7H2,1H3,(H2,25,27).
What are the key properties of (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate?
(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate has a molecular weight of 399.92 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate is sourced from PubChem (CID 54185324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).