trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate

C25H24ClNO3 — CID 91308375

IUPACtrans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H24ClNO3/c1-2-29-25(28)23-15-22(23)21-12-11-18(14-24(21)26)27-16-17-7-6-10-20(13-17)30-19-8-4-3-5-9-19/h3-14,22-23,27H,2,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyCGYLSPJFMANDMR-XZOQPEGZSA-N
MW421.92 g/mol
LogP6.41
Rot. Bonds8

About trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate (PubChem CID 91308375) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate
PubChem CID91308375
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Nametrans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H24ClNO3/c1-2-29-25(28)23-15-22(23)21-12-11-18(14-24(21)26)27-16-17-7-6-10-20(13-17)30-19-8-4-3-5-9-19/h3-14,22-23,27H,2,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyCGYLSPJFMANDMR-XZOQPEGZSA-N
XLogP6.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11214877
2-chloro-4-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874084
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884
ethyl 5-[(3-chlorophenyl)methylamino]-2,3-dihydro-1H-indene-1-carboxylate
CID 163504818
ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 143399184
2-[3-[[[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 119246486
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate (CID 91308375) is trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is CGYLSPJFMANDMR-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-2-29-25(28)23-15-22(23)21-12-11-18(14-24(21)26)27-16-17-7-6-10-20(13-17)30-19-8-4-3-5-9-19/h3-14,22-23,27H,2,15-16H2,1H3/t22-,23+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 421.92 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91308375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).