methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate

C21H18O3 — CID 91160431

IUPACmethyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C21H18O3/c1-23-21(22)13-10-17-8-5-9-18-14-19(11-12-20(17)18)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3
InChIKeyWULSTMCCINOTMI-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate

methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate (PubChem CID 91160431) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
PubChem CID91160431
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namemethyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C21H18O3/c1-23-21(22)13-10-17-8-5-9-18-14-19(11-12-20(17)18)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3
InChIKeyWULSTMCCINOTMI-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-naphthalen-1-ylprop-2-enoyl)-4-phenylmethoxybenzohydrazide
CID 4933147
N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate
CID 134960714
methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]prop-2-enoate
CID 141241672
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549
2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid
CID 54112709
methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 57242978
methyl (E)-3-[2-[(E)-1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 22008976
N'-[2-(4-methoxyphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4146389
benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate
CID 176830359

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate (CID 91160431) is methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate is COC(=O)C=Cc1cccc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate?
The InChIKey is WULSTMCCINOTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-23-21(22)13-10-17-8-5-9-18-14-19(11-12-20(17)18)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3.
What are the key properties of methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate?
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 91160431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).