2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine

C23H31NO4 — CID 173177587

IUPAC2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O4.C6H15N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-5(2)7-6(3)4/h2-11H,12H2,1H3,(H,18,19);5-7H,1-4H3
InChIKeyQCOGFUSJXISPNS-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.73
Rot. Bonds8

About 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine

2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine (PubChem CID 173177587) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
PubChem CID173177587
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O4.C6H15N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-5(2)7-6(3)4/h2-11H,12H2,1H3,(H,18,19);5-7H,1-4H3
InChIKeyQCOGFUSJXISPNS-UHFFFAOYSA-N
XLogP4.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.73
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
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine (CID 173177587) is 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.COC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is QCOGFUSJXISPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4.C6H15N/c1-20-16(17(18)19)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;1-5(2)7-6(3)4/h2-11H,12H2,1H3,(H,18,19);5-7H,1-4H3.
What are the key properties of 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 385.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 173177587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).