4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid

C23H17NO6 — CID 6012329

IUPAC4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H17NO6/c25-21(13-6-15-4-2-1-3-5-15)24-16-7-9-17(10-8-16)30-18-11-12-19(22(26)27)20(14-18)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/b13-6+
InChIKeyVEOSQMYQWPNHHR-AWNIVKPZSA-N
MW403.39 g/mol
LogP4.53
Rot. Bonds7

About 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid

4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid (PubChem CID 6012329) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid
PubChem CID6012329
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H17NO6/c25-21(13-6-15-4-2-1-3-5-15)24-16-7-9-17(10-8-16)30-18-11-12-19(22(26)27)20(14-18)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/b13-6+
InChIKeyVEOSQMYQWPNHHR-AWNIVKPZSA-N
XLogP4.53
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
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

2-((4-Phenoxyanilino)carbonyl)benzoic acid
CID 736198
4-(2-(3-Nitrobenzoylamino)phenoxy)phthalic acid
CID 657140
4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid
CID 657141
Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-(((2,6-bis(1-methylethyl)phenyl)amino)carbonyl)-, methyl ester
CID 3072813
2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
4'-Methoxyphthalanilic acid
CID 792715
(3-Phenoxybenzoylamino)benzoic acid deriv., 24g
CID 11418865
4-(Anilinocarbonyl)phenyl benzoate
CID 689937
5-(Acetyloxy)-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 889613
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
2-({2-[(4-Methoxyanilino)carbonyl]anilino}carbonyl)benzoic acid
CID 982166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid (CID 6012329) is 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid is O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid?
The InChIKey is VEOSQMYQWPNHHR-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H17NO6/c25-21(13-6-15-4-2-1-3-5-15)24-16-7-9-17(10-8-16)30-18-11-12-19(22(26)27)20(14-18)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/b13-6+.
What are the key properties of 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid?
4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid has a molecular weight of 403.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 6012329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).