methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate

C25H28O4 — CID 540631

IUPACmethyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(=C(c2ccccc2)c2ccccc2)CC1C1COC(C)(C)O1
InChIInChI=1S/C25H28O4/c1-25(2)28-16-22(29-25)20-14-19(15-21(20)24(26)27-3)23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20-22H,14-16H2,1-3H3
InChIKeyPZXZMVSAZTUFEA-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.84
Rot. Bonds4

About methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate

methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate (PubChem CID 540631) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate
PubChem CID540631
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namemethyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(=C(c2ccccc2)c2ccccc2)CC1C1COC(C)(C)O1
InChIInChI=1S/C25H28O4/c1-25(2)28-16-22(29-25)20-14-19(15-21(20)24(26)27-3)23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20-22H,14-16H2,1-3H3
InChIKeyPZXZMVSAZTUFEA-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate
CID 102229696
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 15965539
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
methyl 2-[(3aS,4R,6R,6aS)-4-benzylsulfanyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 132561975
methyl (4E)-2-phenyl-4-[phenyl(trimethylsilyl)methylidene]cyclopentane-1-carboxylate
CID 21160231
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate (CID 540631) is methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate is COC(=O)C1CC(=C(c2ccccc2)c2ccccc2)CC1C1COC(C)(C)O1.
What is the InChIKey of methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate?
The InChIKey is PZXZMVSAZTUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-25(2)28-16-22(29-25)20-14-19(15-21(20)24(26)27-3)23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20-22H,14-16H2,1-3H3.
What are the key properties of methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate?
methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzhydrylidene-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 540631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).