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

C23H31NO3 — CID 173177588

IUPAC2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O.CC(C)NC(C)C
InChIInChI=1S/C17H16O3.C6H15N/c1-13(17(18)19)11-14-7-9-16(10-8-14)20-12-15-5-3-2-4-6-15;1-5(2)7-6(3)4/h2-11H,12H2,1H3,(H,18,19);5-7H,1-4H3
InChIKeyCJJOFBWOONSVLY-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.15
Rot. Bonds7

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

2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine (PubChem CID 173177588) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
PubChem CID173177588
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O.CC(C)NC(C)C
InChIInChI=1S/C17H16O3.C6H15N/c1-13(17(18)19)11-14-7-9-16(10-8-14)20-12-15-5-3-2-4-6-15;1-5(2)7-6(3)4/h2-11H,12H2,1H3,(H,18,19);5-7H,1-4H3
InChIKeyCJJOFBWOONSVLY-UHFFFAOYSA-N
XLogP5.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177587
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine (CID 173177588) is 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine is CC(=Cc1ccc(OCc2ccccc2)cc1)C(=O)O.CC(C)NC(C)C.
What is the InChIKey of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is CJJOFBWOONSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C6H15N/c1-13(17(18)19)11-14-7-9-16(10-8-14)20-12-15-5-3-2-4-6-15;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-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine?
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 369.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 173177588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).