CID 101241030

C25H27O4 — CID 101241030

IUPAC—
SMILESCCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC=C([O])OCC
InChIInChI=1S/C25H27O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16-17,22H,3-4,15,18H2,1-2H3/b19-17+,23-16?
InChIKeySYKPZCADOUHHSO-INYPUZHMSA-N
MW391.49 g/mol
LogP5.18
Rot. Bonds9

About CID 101241030

CID 101241030 (PubChem CID 101241030) has the molecular formula C25H27O4 and a molecular weight of 391.49 g/mol.

Molecular Properties

Compound NameCID 101241030
PubChem CID101241030
Molecular FormulaC25H27O4
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name—
SMILESCCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC=C([O])OCC
InChIInChI=1S/C25H27O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16-17,22H,3-4,15,18H2,1-2H3/b19-17+,23-16?
InChIKeySYKPZCADOUHHSO-INYPUZHMSA-N
XLogP5.18
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
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ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
CID 101241031
CID 101241031
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
CID 102475400
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
CID 102586283
CID 102586283

Frequently Asked Questions

What is the IUPAC name of CID 101241030?
The IUPAC name of CID 101241030 (CID 101241030) is not available.
What is the SMILES notation for CID 101241030?
The canonical SMILES for CID 101241030 is CCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC=C([O])OCC.
What is the InChIKey of CID 101241030?
The InChIKey is SYKPZCADOUHHSO-INYPUZHMSA-N. The full InChI is InChI=1S/C25H27O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16-17,22H,3-4,15,18H2,1-2H3/b19-17+,23-16?.
What are the key properties of CID 101241030?
CID 101241030 has a molecular weight of 391.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101241030 is sourced from PubChem (CID 101241030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).