(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate

C17H17NO4 — CID 175351170

IUPAC(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-3-15(19)22-16-13(18)9-10-14(20-2)17(16)21-11-12-7-5-4-6-8-12/h3-10H,1,11,18H2,2H3
InChIKeyLWQFFJMJIDZNEK-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.95
Rot. Bonds6

About (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate

(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate (PubChem CID 175351170) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
PubChem CID175351170
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-3-15(19)22-16-13(18)9-10-14(20-2)17(16)21-11-12-7-5-4-6-8-12/h3-10H,1,11,18H2,2H3
InChIKeyLWQFFJMJIDZNEK-UHFFFAOYSA-N
XLogP2.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one
CID 134958253
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
4-methoxy-3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 15574386
2-phenylmethoxy-3-prop-2-enylbenzene-1,4-diamine
CID 163549085
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
1-methoxy-3-phenyl-2-phenylmethoxybenzene
CID 11994921
2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde
CID 157440801

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate?
The IUPAC name of (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate (CID 175351170) is (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate.
What is the SMILES notation for (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate?
The canonical SMILES for (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate is C=CC(=O)Oc1c(N)ccc(OC)c1OCc1ccccc1.
What is the InChIKey of (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate?
The InChIKey is LWQFFJMJIDZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-15(19)22-16-13(18)9-10-14(20-2)17(16)21-11-12-7-5-4-6-8-12/h3-10H,1,11,18H2,2H3.
What are the key properties of (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate?
(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate is sourced from PubChem (CID 175351170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).