phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane

C38H46NO6PS — CID 174956782

IUPACphenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCCCCCC(c1ccccc1)(c1ccccc1)S(=O)(=O)Oc1ccccc1.P
InChIInChI=1S/C38H43NO6S.H3P/c40-35-26-24-31(30-36(35)41)25-27-37(42)39-29-17-6-4-2-1-3-5-16-28-38(32-18-10-7-11-19-32,33-20-12-8-13-21-33)46(43,44)45-34-22-14-9-15-23-34;/h7-15,18-27,30,40-41H,1-6,16-17,28-29H2,(H,39,42);1H3/b27-25+;
InChIKeyJYHCFVHMSVAZSK-RWWUOWAYSA-N
MW675.83 g/mol
LogP8.15
Rot. Bonds18

About phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane

phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane (PubChem CID 174956782) has the molecular formula C38H46NO6PS and a molecular weight of 675.83 g/mol. Its IUPAC name is phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane.

Molecular Properties

Compound Namephenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane
PubChem CID174956782
Molecular FormulaC38H46NO6PS
Molecular Weight675.83 g/mol
Exact Mass675.28
IUPAC Namephenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCCCCCC(c1ccccc1)(c1ccccc1)S(=O)(=O)Oc1ccccc1.P
InChIInChI=1S/C38H43NO6S.H3P/c40-35-26-24-31(30-36(35)41)25-27-37(42)39-29-17-6-4-2-1-3-5-16-28-38(32-18-10-7-11-19-32,33-20-12-8-13-21-33)46(43,44)45-34-22-14-9-15-23-34;/h7-15,18-27,30,40-41H,1-6,16-17,28-29H2,(H,39,42);1H3/b27-25+;
InChIKeyJYHCFVHMSVAZSK-RWWUOWAYSA-N
XLogP8.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane with MolForge

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Related Compounds

8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
CID 174955749
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459

Frequently Asked Questions

What is the IUPAC name of phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane?
The IUPAC name of phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane (CID 174956782) is phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane.
What is the SMILES notation for phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane?
The canonical SMILES for phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane is O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCCCCCC(c1ccccc1)(c1ccccc1)S(=O)(=O)Oc1ccccc1.P.
What is the InChIKey of phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane?
The InChIKey is JYHCFVHMSVAZSK-RWWUOWAYSA-N. The full InChI is InChI=1S/C38H43NO6S.H3P/c40-35-26-24-31(30-36(35)41)25-27-37(42)39-29-17-6-4-2-1-3-5-16-28-38(32-18-10-7-11-19-32,33-20-12-8-13-21-33)46(43,44)45-34-22-14-9-15-23-34;/h7-15,18-27,30,40-41H,1-6,16-17,28-29H2,(H,39,42);1H3/b27-25+;.
What are the key properties of phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane?
phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane has a molecular weight of 675.83 g/mol, XLogP of 8.15, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 11-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-1,1-diphenylundecane-1-sulfonate;phosphane is sourced from PubChem (CID 174956782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).