ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate

C29H26N2O3 — CID 42796828

IUPACethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(C(=O)c1ccnc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N2O3/c1-2-34-29(33)26-18-22(26)19-31(23-14-12-21(13-15-23)20-8-4-3-5-9-20)28(32)25-16-17-30-27-11-7-6-10-24(25)27/h3-17,22,26H,2,18-19H2,1H3
InChIKeyVXLFZFUPLMDFPO-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate

ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate (PubChem CID 42796828) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate
PubChem CID42796828
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Nameethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(C(=O)c1ccnc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N2O3/c1-2-34-29(33)26-18-22(26)19-31(23-14-12-21(13-15-23)20-8-4-3-5-9-20)28(32)25-16-17-30-27-11-7-6-10-24(25)27/h3-17,22,26H,2,18-19H2,1H3
InChIKeyVXLFZFUPLMDFPO-UHFFFAOYSA-N
XLogP5.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate (CID 42796828) is ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CN(C(=O)c1ccnc2ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate?
The InChIKey is VXLFZFUPLMDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-2-34-29(33)26-18-22(26)19-31(23-14-12-21(13-15-23)20-8-4-3-5-9-20)28(32)25-16-17-30-27-11-7-6-10-24(25)27/h3-17,22,26H,2,18-19H2,1H3.
What are the key properties of ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-phenyl-N-(quinoline-4-carbonyl)anilino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 42796828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).