ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate

C27H32ClFO6 — CID 91258947

IUPACethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
SMILESCCOC(=O)C(=CC[C@H](CO)C(C)C)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC
InChIInChI=1S/C27H32ClFO6/c1-6-35-27(32)20(11-10-18(15-30)16(2)3)26(31)21-13-19(23(33-4)14-24(21)34-5)12-17-8-7-9-22(28)25(17)29/h7-9,11,13-14,16,18,30H,6,10,12,15H2,1-5H3/t18-/m1/s1
InChIKeyDSFORDNHMCLOLZ-GOSISDBHSA-N
MW507.00 g/mol
LogP5.41
Rot. Bonds12

About ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate

ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate (PubChem CID 91258947) has the molecular formula C27H32ClFO6 and a molecular weight of 507.00 g/mol. Its IUPAC name is ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
PubChem CID91258947
Molecular FormulaC27H32ClFO6
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Nameethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
SMILESCCOC(=O)C(=CC[C@H](CO)C(C)C)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC
InChIInChI=1S/C27H32ClFO6/c1-6-35-27(32)20(11-10-18(15-30)16(2)3)26(31)21-13-19(23(33-4)14-24(21)34-5)12-17-8-7-9-22(28)25(17)29/h7-9,11,13-14,16,18,30H,6,10,12,15H2,1-5H3/t18-/m1/s1
InChIKeyDSFORDNHMCLOLZ-GOSISDBHSA-N
XLogP5.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.00
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
CID 159830783
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
CID 161194943
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
CID 174565430

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate?
The IUPAC name of ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate (CID 91258947) is ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate?
The canonical SMILES for ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate is CCOC(=O)C(=CC[C@H](CO)C(C)C)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC.
What is the InChIKey of ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate?
The InChIKey is DSFORDNHMCLOLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32ClFO6/c1-6-35-27(32)20(11-10-18(15-30)16(2)3)26(31)21-13-19(23(33-4)14-24(21)34-5)12-17-8-7-9-22(28)25(17)29/h7-9,11,13-14,16,18,30H,6,10,12,15H2,1-5H3/t18-/m1/s1.
What are the key properties of ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate?
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate has a molecular weight of 507.00 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate is sourced from PubChem (CID 91258947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).