cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate

C25H26O6 — CID 7310614

IUPACcis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](/C=C/c2ccc(OC)cc2)[C@]1(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O6/c1-16-6-11-18(12-7-16)21(26)24(2)20(25(24,22(27)30-4)23(28)31-5)15-10-17-8-13-19(29-3)14-9-17/h6-15,20H,1-5H3/b15-10+/t20-,24-/m1/s1
InChIKeyJXEXCTWSULYEKG-NQODNPSBSA-N
MW422.48 g/mol
LogP3.87
Rot. Bonds7

About cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate

cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate (PubChem CID 7310614) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate
PubChem CID7310614
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Namecis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](/C=C/c2ccc(OC)cc2)[C@]1(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O6/c1-16-6-11-18(12-7-16)21(26)24(2)20(25(24,22(27)30-4)23(28)31-5)15-10-17-8-13-19(29-3)14-9-17/h6-15,20H,1-5H3/b15-10+/t20-,24-/m1/s1
InChIKeyJXEXCTWSULYEKG-NQODNPSBSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-2-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-enal
CID 102460095
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108907884
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate (CID 7310614) is cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](/C=C/c2ccc(OC)cc2)[C@]1(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is JXEXCTWSULYEKG-NQODNPSBSA-N. The full InChI is InChI=1S/C25H26O6/c1-16-6-11-18(12-7-16)21(26)24(2)20(25(24,22(27)30-4)23(28)31-5)15-10-17-8-13-19(29-3)14-9-17/h6-15,20H,1-5H3/b15-10+/t20-,24-/m1/s1.
What are the key properties of cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate?
cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 7310614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).