(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid

C21H25NO3 — CID 19363531

IUPAC(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCNc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1OC
InChIInChI=1S/C21H25NO3/c1-3-4-5-13-22-19-15-18(10-11-20(19)25-2)17-8-6-7-16(14-17)9-12-21(23)24/h6-12,14-15,22H,3-5,13H2,1-2H3,(H,23,24)/b12-9+
InChIKeyQLJMRIZSVNARPY-FMIVXFBMSA-N
MW339.44 g/mol
LogP5.06
Rot. Bonds9

About (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid (PubChem CID 19363531) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid
PubChem CID19363531
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCNc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1OC
InChIInChI=1S/C21H25NO3/c1-3-4-5-13-22-19-15-18(10-11-20(19)25-2)17-8-6-7-16(14-17)9-12-21(23)24/h6-12,14-15,22H,3-5,13H2,1-2H3,(H,23,24)/b12-9+
InChIKeyQLJMRIZSVNARPY-FMIVXFBMSA-N
XLogP5.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate
CID 19363305
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 19363502
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid (CID 19363531) is (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid is CCCCCNc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1OC.
What is the InChIKey of (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is QLJMRIZSVNARPY-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-4-5-13-22-19-15-18(10-11-20(19)25-2)17-8-6-7-16(14-17)9-12-21(23)24/h6-12,14-15,22H,3-5,13H2,1-2H3,(H,23,24)/b12-9+.
What are the key properties of (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 339.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 19363531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).