prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate

C18H15NO5 — CID 167352804

IUPACprop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
SMILESC#CC(=O)OC(=O)c1cc(OCc2ccccc2)c(OC)cc1N
InChIInChI=1S/C18H15NO5/c1-3-17(20)24-18(21)13-9-16(15(22-2)10-14(13)19)23-11-12-7-5-4-6-8-12/h1,4-10H,11,19H2,2H3
InChIKeyNMSVCLIREWAPLZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.17
Rot. Bonds5

About prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate

prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate (PubChem CID 167352804) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
PubChem CID167352804
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Nameprop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
SMILESC#CC(=O)OC(=O)c1cc(OCc2ccccc2)c(OC)cc1N
InChIInChI=1S/C18H15NO5/c1-3-17(20)24-18(21)13-9-16(15(22-2)10-14(13)19)23-11-12-7-5-4-6-8-12/h1,4-10H,11,19H2,2H3
InChIKeyNMSVCLIREWAPLZ-UHFFFAOYSA-N
XLogP2.17
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
2-amino-5-[(2-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 43380062
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
CID 89441745
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
4-methoxy-1-N-phenyl-5-phenylmethoxybenzene-1,2-diamine
CID 72699042
4-methoxy-2-(3-methoxyphenyl)-5-phenylmethoxyaniline
CID 66880803

Frequently Asked Questions

What is the IUPAC name of prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate?
The IUPAC name of prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate (CID 167352804) is prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate.
What is the SMILES notation for prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate?
The canonical SMILES for prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate is C#CC(=O)OC(=O)c1cc(OCc2ccccc2)c(OC)cc1N.
What is the InChIKey of prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate?
The InChIKey is NMSVCLIREWAPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-3-17(20)24-18(21)13-9-16(15(22-2)10-14(13)19)23-11-12-7-5-4-6-8-12/h1,4-10H,11,19H2,2H3.
What are the key properties of prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate?
prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate has a molecular weight of 325.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 167352804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).