(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C23H22Cl2N2O2 — CID 1010937

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C23H22Cl2N2O2/c24-20-8-3-1-6-18(20)10-12-22(28)26-14-5-15-27(17-16-26)23(29)13-11-19-7-2-4-9-21(19)25/h1-4,6-13H,5,14-17H2/b12-10+,13-11+
InChIKeyISGGSUWJVRGGBG-DCIPZJNNSA-N
MW429.35 g/mol
LogP4.78
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1010937) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1010937
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C23H22Cl2N2O2/c24-20-8-3-1-6-18(20)10-12-22(28)26-14-5-15-27(17-16-26)23(29)13-11-19-7-2-4-9-21(19)25/h1-4,6-13H,5,14-17H2/b12-10+,13-11+
InChIKeyISGGSUWJVRGGBG-DCIPZJNNSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1010937) is (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is ISGGSUWJVRGGBG-DCIPZJNNSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-20-8-3-1-6-18(20)10-12-22(28)26-14-5-15-27(17-16-26)23(29)13-11-19-7-2-4-9-21(19)25/h1-4,6-13H,5,14-17H2/b12-10+,13-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 429.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1010937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).