4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate

C27H25O5P — CID 134874104

IUPAC4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate
SMILESCOC(=O)/C(=C/C(C)=C\c1ccccc1)CC(=O)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25O5P/c1-21(18-22-12-6-3-7-13-22)19-23(27(29)31-2)20-26(28)32-33(30,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19H,20H2,1-2H3/b21-18-,23-19+
InChIKeyCUJJKYHJXCSZKS-AAMGJSRISA-N
MW460.47 g/mol
LogP5.05
Rot. Bonds8

About 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate

4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate (PubChem CID 134874104) has the molecular formula C27H25O5P and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate.

Molecular Properties

Compound Name4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate
PubChem CID134874104
Molecular FormulaC27H25O5P
Molecular Weight460.47 g/mol
Exact Mass460.14
IUPAC Name4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate
SMILESCOC(=O)/C(=C/C(C)=C\c1ccccc1)CC(=O)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25O5P/c1-21(18-22-12-6-3-7-13-22)19-23(27(29)31-2)20-26(28)32-33(30,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19H,20H2,1-2H3/b21-18-,23-19+
InChIKeyCUJJKYHJXCSZKS-AAMGJSRISA-N
XLogP5.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
CID 139785086
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 10689320
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669

Frequently Asked Questions

What is the IUPAC name of 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate?
The IUPAC name of 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate (CID 134874104) is 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate.
What is the SMILES notation for 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate?
The canonical SMILES for 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate is COC(=O)/C(=C/C(C)=C\c1ccccc1)CC(=O)OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate?
The InChIKey is CUJJKYHJXCSZKS-AAMGJSRISA-N. The full InChI is InChI=1S/C27H25O5P/c1-21(18-22-12-6-3-7-13-22)19-23(27(29)31-2)20-26(28)32-33(30,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19H,20H2,1-2H3/b21-18-,23-19+.
What are the key properties of 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate?
4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate has a molecular weight of 460.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate is sourced from PubChem (CID 134874104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).