ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate

C33H38BrNO5 — CID 101396330

IUPACethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
SMILESCCOC(=O)C[C@@H](c1ccc(Br)cc1)[C@H](/C(C)=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C33H38BrNO5/c1-7-39-30(36)21-29(24-13-15-26(34)16-14-24)31(25-11-9-8-10-12-25)23(2)22-35(32(37)40-33(3,4)5)27-17-19-28(38-6)20-18-27/h8-20,22,29,31H,7,21H2,1-6H3/b23-22-/t29-,31+/m0/s1
InChIKeyLAVUQSVEAZQTJK-VIKCJTRPSA-N
MW608.57 g/mol
LogP8.62
Rot. Bonds10

About ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate

ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate (PubChem CID 101396330) has the molecular formula C33H38BrNO5 and a molecular weight of 608.57 g/mol. Its IUPAC name is ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
PubChem CID101396330
Molecular FormulaC33H38BrNO5
Molecular Weight608.57 g/mol
Exact Mass607.19
IUPAC Nameethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
SMILESCCOC(=O)C[C@@H](c1ccc(Br)cc1)[C@H](/C(C)=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C33H38BrNO5/c1-7-39-30(36)21-29(24-13-15-26(34)16-14-24)31(25-11-9-8-10-12-25)23(2)22-35(32(37)40-33(3,4)5)27-17-19-28(38-6)20-18-27/h8-20,22,29,31H,7,21H2,1-6H3/b23-22-/t29-,31+/m0/s1
InChIKeyLAVUQSVEAZQTJK-VIKCJTRPSA-N
XLogP8.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.57
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
CID 164687395
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
CID 11429643
diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
CID 11786171
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
CID 101268594
tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
CID 135021424
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate?
The IUPAC name of ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate (CID 101396330) is ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate.
What is the SMILES notation for ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate?
The canonical SMILES for ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate is CCOC(=O)C[C@@H](c1ccc(Br)cc1)[C@H](/C(C)=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate?
The InChIKey is LAVUQSVEAZQTJK-VIKCJTRPSA-N. The full InChI is InChI=1S/C33H38BrNO5/c1-7-39-30(36)21-29(24-13-15-26(34)16-14-24)31(25-11-9-8-10-12-25)23(2)22-35(32(37)40-33(3,4)5)27-17-19-28(38-6)20-18-27/h8-20,22,29,31H,7,21H2,1-6H3/b23-22-/t29-,31+/m0/s1.
What are the key properties of ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate?
ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate has a molecular weight of 608.57 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate is sourced from PubChem (CID 101396330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).