ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate

C32H32N2O5 — CID 140829270

IUPACethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate
SMILES[C-]#[N+]c1ccc(CCCC(=O)OCC)c(NC(=O)[C@@H]2C[C@]23CCOc2cc(OCc4ccccc4)ccc23)c1
InChIInChI=1S/C32H32N2O5/c1-3-37-30(35)11-7-10-23-12-13-24(33-2)18-28(23)34-31(36)27-20-32(27)16-17-38-29-19-25(14-15-26(29)32)39-21-22-8-5-4-6-9-22/h4-6,8-9,12-15,18-19,27H,3,7,10-11,16-17,20-21H2,1H3,(H,34,36)/t27-,32-/m0/s1
InChIKeyJJQNCWODXMYBKM-UCGGBYDDSA-N
MW524.62 g/mol
LogP6.38
Rot. Bonds10

About ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate

ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate (PubChem CID 140829270) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate
PubChem CID140829270
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Nameethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate
SMILES[C-]#[N+]c1ccc(CCCC(=O)OCC)c(NC(=O)[C@@H]2C[C@]23CCOc2cc(OCc4ccccc4)ccc23)c1
InChIInChI=1S/C32H32N2O5/c1-3-37-30(35)11-7-10-23-12-13-24(33-2)18-28(23)34-31(36)27-20-32(27)16-17-38-29-19-25(14-15-26(29)32)39-21-22-8-5-4-6-9-22/h4-6,8-9,12-15,18-19,27H,3,7,10-11,16-17,20-21H2,1H3,(H,34,36)/t27-,32-/m0/s1
InChIKeyJJQNCWODXMYBKM-UCGGBYDDSA-N
XLogP6.38
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate with MolForge

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Related Compounds

4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid
CID 140829267
ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
CID 86073966
4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 140829271
7-methoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105494118
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126
ethyl 3-phenylmethoxy-1a,6-dihydrocyclopropa[a]indene-1-carboxylate
CID 135245038
[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
CID 20747681
4-[4-cyano-2-[[(1'R,4S)-6-(1H-pyrazol-5-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481583
ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
CID 22364456
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate (CID 140829270) is ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate is [C-]#[N+]c1ccc(CCCC(=O)OCC)c(NC(=O)[C@@H]2C[C@]23CCOc2cc(OCc4ccccc4)ccc23)c1.
What is the InChIKey of ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate?
The InChIKey is JJQNCWODXMYBKM-UCGGBYDDSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-3-37-30(35)11-7-10-23-12-13-24(33-2)18-28(23)34-31(36)27-20-32(27)16-17-38-29-19-25(14-15-26(29)32)39-21-22-8-5-4-6-9-22/h4-6,8-9,12-15,18-19,27H,3,7,10-11,16-17,20-21H2,1H3,(H,34,36)/t27-,32-/m0/s1.
What are the key properties of ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate?
ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate has a molecular weight of 524.62 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate is sourced from PubChem (CID 140829270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).