dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate

C42H36O4 — CID 10507865

IUPACdimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate
SMILESCOC(=O)C(=C[C@@]1(Cc2ccccc2)[C@@H](C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C42H36O4/c1-45-39(43)37(40(44)46-2)30-41(29-31-18-8-3-9-19-31)38(28-36(32-20-10-4-11-21-32)33-22-12-5-13-23-33)42(41,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-28,30,38H,29H2,1-2H3/t38-,41+/m1/s1
InChIKeyMBJOCOXKCLQRDQ-UMBAWLCISA-N
MW604.75 g/mol
LogP8.24
Rot. Bonds10

About dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate

dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate (PubChem CID 10507865) has the molecular formula C42H36O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate
PubChem CID10507865
Molecular FormulaC42H36O4
Molecular Weight604.75 g/mol
Exact Mass604.26
IUPAC Namedimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate
SMILESCOC(=O)C(=C[C@@]1(Cc2ccccc2)[C@@H](C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C42H36O4/c1-45-39(43)37(40(44)46-2)30-41(29-31-18-8-3-9-19-31)38(28-36(32-20-10-4-11-21-32)33-22-12-5-13-23-33)42(41,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-28,30,38H,29H2,1-2H3/t38-,41+/m1/s1
InChIKeyMBJOCOXKCLQRDQ-UMBAWLCISA-N
XLogP8.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate with MolForge

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Related Compounds

dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
CID 12722356
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 66646994
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate
CID 134986288
trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174838115
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate (CID 10507865) is dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate is COC(=O)C(=C[C@@]1(Cc2ccccc2)[C@@H](C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate?
The InChIKey is MBJOCOXKCLQRDQ-UMBAWLCISA-N. The full InChI is InChI=1S/C42H36O4/c1-45-39(43)37(40(44)46-2)30-41(29-31-18-8-3-9-19-31)38(28-36(32-20-10-4-11-21-32)33-22-12-5-13-23-33)42(41,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-28,30,38H,29H2,1-2H3/t38-,41+/m1/s1.
What are the key properties of dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate?
dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate has a molecular weight of 604.75 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate is sourced from PubChem (CID 10507865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).