methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

C18H21NO4 — CID 173177580

IUPACmethanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCN.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O4.CH5N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-2/h2-11H,12H2,1H3,(H,18,19);2H2,1H3
InChIKeyTVFOSRSHGKCNPK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.91
Rot. Bonds6

About methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 173177580) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namemethanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID173177580
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCN.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O4.CH5N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-2/h2-11H,12H2,1H3,(H,18,19);2H2,1H3
InChIKeyTVFOSRSHGKCNPK-UHFFFAOYSA-N
XLogP2.91
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177587
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
CID 159805914
CID 159805914
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 15965811
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500

Frequently Asked Questions

What is the IUPAC name of methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (CID 173177580) is methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is CN.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is TVFOSRSHGKCNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4.CH5N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-2/h2-11H,12H2,1H3,(H,18,19);2H2,1H3.
What are the key properties of methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 173177580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).