methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate

C20H17ClO3 — CID 132537039

IUPACmethyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
SMILESC=C(C(=O)OC)[C@H](C#Cc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO3/c1-14(20(22)24-3)19(16-7-9-17(21)10-8-16)13-6-15-4-11-18(23-2)12-5-15/h4-5,7-12,19H,1H2,2-3H3/t19-/m0/s1
InChIKeyZFBSFQKYQVEVOD-IBGZPJMESA-N
MW340.81 g/mol
LogP4.21
Rot. Bonds4

About methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate

methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate (PubChem CID 132537039) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
PubChem CID132537039
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Namemethyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
SMILESC=C(C(=O)OC)[C@H](C#Cc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO3/c1-14(20(22)24-3)19(16-7-9-17(21)10-8-16)13-6-15-4-11-18(23-2)12-5-15/h4-5,7-12,19H,1H2,2-3H3/t19-/m0/s1
InChIKeyZFBSFQKYQVEVOD-IBGZPJMESA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
CID 132537048
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
CID 178069248
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205
methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate
CID 71764977
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
CID 102187308
1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
CID 58005185
1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
CID 168868127

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate?
The IUPAC name of methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate (CID 132537039) is methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate.
What is the SMILES notation for methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate?
The canonical SMILES for methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate is C=C(C(=O)OC)[C@H](C#Cc1ccc(OC)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate?
The InChIKey is ZFBSFQKYQVEVOD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClO3/c1-14(20(22)24-3)19(16-7-9-17(21)10-8-16)13-6-15-4-11-18(23-2)12-5-15/h4-5,7-12,19H,1H2,2-3H3/t19-/m0/s1.
What are the key properties of methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate?
methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate has a molecular weight of 340.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate is sourced from PubChem (CID 132537039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).