ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate

C28H26N2O2 — CID 66794771

IUPACethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H26N2O2/c1-3-25(21-8-6-5-7-9-21)28(23-15-16-26-24(18-23)19-29-30-26)22-13-10-20(11-14-22)12-17-27(31)32-4-2/h5-19H,3-4H2,1-2H3,(H,29,30)/b17-12+,28-25+
InChIKeyQYISXUAHRNKVRR-UBQCLMHDSA-N
MW422.53 g/mol
LogP6.51
Rot. Bonds7

About ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate (PubChem CID 66794771) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
PubChem CID66794771
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Nameethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H26N2O2/c1-3-25(21-8-6-5-7-9-21)28(23-15-16-26-24(18-23)19-29-30-26)22-13-10-20(11-14-22)12-17-27(31)32-4-2/h5-19H,3-4H2,1-2H3,(H,29,30)/b17-12+,28-25+
InChIKeyQYISXUAHRNKVRR-UBQCLMHDSA-N
XLogP6.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
(E)-2-[4-[1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenesulfonamide
CID 123870308
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 66794870
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802814
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate (CID 66794771) is ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The InChIKey is QYISXUAHRNKVRR-UBQCLMHDSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-3-25(21-8-6-5-7-9-21)28(23-15-16-26-24(18-23)19-29-30-26)22-13-10-20(11-14-22)12-17-27(31)32-4-2/h5-19H,3-4H2,1-2H3,(H,29,30)/b17-12+,28-25+.
What are the key properties of ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate has a molecular weight of 422.53 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 66794771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).