4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid

C22H17NO5 — CID 174534966

IUPAC4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17NO5/c24-17-10-5-15(6-11-17)7-14-21(25)23-19-3-1-2-4-20(19)28-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,23,25)(H,26,27)/b14-7+
InChIKeyYXCJGKKDCKOVAD-VGOFMYFVSA-N
MW375.38 g/mol
LogP4.53
Rot. Bonds6

About 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid

4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid (PubChem CID 174534966) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
PubChem CID174534966
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17NO5/c24-17-10-5-15(6-11-17)7-14-21(25)23-19-3-1-2-4-20(19)28-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,23,25)(H,26,27)/b14-7+
InChIKeyYXCJGKKDCKOVAD-VGOFMYFVSA-N
XLogP4.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174548810
(E)-3-(4-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 896961
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863
3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001544
(E)-3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001546
4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
CID 68690016
(E)-N-(5-chloro-2-phenoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551959
(E)-N-(2-ethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552249
(E)-3-(furan-2-yl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2668862
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid (CID 174534966) is 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid is O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The InChIKey is YXCJGKKDCKOVAD-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H17NO5/c24-17-10-5-15(6-11-17)7-14-21(25)23-19-3-1-2-4-20(19)28-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,23,25)(H,26,27)/b14-7+.
What are the key properties of 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 174534966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).