ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate

C28H40ClNO7 — CID 23573848

IUPACethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
SMILESC=CCOC(=O)CC(COCc1ccc(Cl)cc1)NC(=O)C1(CC(CCOC)C(=O)OCC)CCCC1
InChIInChI=1S/C28H40ClNO7/c1-4-15-37-25(31)17-24(20-35-19-21-8-10-23(29)11-9-21)30-27(33)28(13-6-7-14-28)18-22(12-16-34-3)26(32)36-5-2/h4,8-11,22,24H,1,5-7,12-20H2,2-3H3,(H,30,33)
InChIKeyMSIGJAIXSITFDF-UHFFFAOYSA-N
MW538.08 g/mol
LogP4.63
Rot. Bonds17

About ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate

ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate (PubChem CID 23573848) has the molecular formula C28H40ClNO7 and a molecular weight of 538.08 g/mol. Its IUPAC name is ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
PubChem CID23573848
Molecular FormulaC28H40ClNO7
Molecular Weight538.08 g/mol
Exact Mass537.25
IUPAC Nameethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
SMILESC=CCOC(=O)CC(COCc1ccc(Cl)cc1)NC(=O)C1(CC(CCOC)C(=O)OCC)CCCC1
InChIInChI=1S/C28H40ClNO7/c1-4-15-37-25(31)17-24(20-35-19-21-8-10-23(29)11-9-21)30-27(33)28(13-6-7-14-28)18-22(12-16-34-3)26(32)36-5-2/h4,8-11,22,24H,1,5-7,12-20H2,2-3H3,(H,30,33)
InChIKeyMSIGJAIXSITFDF-UHFFFAOYSA-N
XLogP4.63
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.08
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate with MolForge

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Related Compounds

(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633527
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 135746096
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633529
(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633539
tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633507
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 22145588
tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573859
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
CID 135746095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate?
The IUPAC name of ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate (CID 23573848) is ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate.
What is the SMILES notation for ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate?
The canonical SMILES for ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate is C=CCOC(=O)CC(COCc1ccc(Cl)cc1)NC(=O)C1(CC(CCOC)C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate?
The InChIKey is MSIGJAIXSITFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO7/c1-4-15-37-25(31)17-24(20-35-19-21-8-10-23(29)11-9-21)30-27(33)28(13-6-7-14-28)18-22(12-16-34-3)26(32)36-5-2/h4,8-11,22,24H,1,5-7,12-20H2,2-3H3,(H,30,33).
What are the key properties of ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate?
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate has a molecular weight of 538.08 g/mol, XLogP of 4.63, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate is sourced from PubChem (CID 23573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).