methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate

C23H18O2 — CID 132537048

IUPACmethyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
SMILESC=C(C(=O)OC)[C@H](C#Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C23H18O2/c1-17(23(24)25-2)22(20-9-4-3-5-10-20)15-13-18-12-14-19-8-6-7-11-21(19)16-18/h3-12,14,16,22H,1H2,2H3/t22-/m0/s1
InChIKeyFHYRTHVTRHRCNR-QFIPXVFZSA-N
MW326.40 g/mol
LogP4.70
Rot. Bonds3

About methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate

methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate (PubChem CID 132537048) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
PubChem CID132537048
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Namemethyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
SMILESC=C(C(=O)OC)[C@H](C#Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C23H18O2/c1-17(23(24)25-2)22(20-9-4-3-5-10-20)15-13-18-12-14-19-8-6-7-11-21(19)16-18/h3-12,14,16,22H,1H2,2H3/t22-/m0/s1
InChIKeyFHYRTHVTRHRCNR-QFIPXVFZSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
CID 132537039
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166440554
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
CID 154719271
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-methylprop-2-enoate;pentacene
CID 159710658

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate?
The IUPAC name of methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate (CID 132537048) is methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate.
What is the SMILES notation for methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate?
The canonical SMILES for methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate is C=C(C(=O)OC)[C@H](C#Cc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate?
The InChIKey is FHYRTHVTRHRCNR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18O2/c1-17(23(24)25-2)22(20-9-4-3-5-10-20)15-13-18-12-14-19-8-6-7-11-21(19)16-18/h3-12,14,16,22H,1H2,2H3/t22-/m0/s1.
What are the key properties of methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate?
methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate has a molecular weight of 326.40 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate is sourced from PubChem (CID 132537048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).