(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C24H24ClNO4 — CID 86641368

IUPAC(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(CCl)cc2)cc1)NOC1CCCCO1
InChIInChI=1S/C24H24ClNO4/c25-17-20-8-12-21(13-9-20)22(27)14-10-18-4-6-19(7-5-18)11-15-23(28)26-30-24-3-1-2-16-29-24/h4-15,24H,1-3,16-17H2,(H,26,28)/b14-10+,15-11+
InChIKeyXHXFMSXTLWOCLM-WFYKWJGLSA-N
MW425.91 g/mol
LogP4.91
Rot. Bonds8

About (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86641368) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86641368
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(CCl)cc2)cc1)NOC1CCCCO1
InChIInChI=1S/C24H24ClNO4/c25-17-20-8-12-21(13-9-20)22(27)14-10-18-4-6-19(7-5-18)11-15-23(28)26-30-24-3-1-2-16-29-24/h4-15,24H,1-3,16-17H2,(H,26,28)/b14-10+,15-11+
InChIKeyXHXFMSXTLWOCLM-WFYKWJGLSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91196490
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
(E)-N-(oxan-2-yloxy)-3-[4-(4-piperidin-1-ylphenyl)phenyl]prop-2-enamide
CID 155274922
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740802
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740530
(E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 142922696
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 175182544
5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
CID 42626198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 86641368) is (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(CCl)cc2)cc1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is XHXFMSXTLWOCLM-WFYKWJGLSA-N. The full InChI is InChI=1S/C24H24ClNO4/c25-17-20-8-12-21(13-9-20)22(27)14-10-18-4-6-19(7-5-18)11-15-23(28)26-30-24-3-1-2-16-29-24/h4-15,24H,1-3,16-17H2,(H,26,28)/b14-10+,15-11+.
What are the key properties of (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 425.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86641368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).