4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid

C24H21NO5 — CID 68690016

IUPAC4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1OCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO5/c26-23(15-10-18-6-2-1-3-7-18)25-21-8-4-5-9-22(21)30-17-16-29-20-13-11-19(12-14-20)24(27)28/h1-15H,16-17H2,(H,25,26)(H,27,28)
InChIKeySVRJVJFVXQWBBY-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.49
Rot. Bonds9

About 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid

4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid (PubChem CID 68690016) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
PubChem CID68690016
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1OCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO5/c26-23(15-10-18-6-2-1-3-7-18)25-21-8-4-5-9-22(21)30-17-16-29-20-13-11-19(12-14-20)24(27)28/h1-15H,16-17H2,(H,25,26)(H,27,28)
InChIKeySVRJVJFVXQWBBY-UHFFFAOYSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174534966
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130
4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174548810
(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195806
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid (CID 68690016) is 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid is O=C(C=Cc1ccccc1)Nc1ccccc1OCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid?
The InChIKey is SVRJVJFVXQWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c26-23(15-10-18-6-2-1-3-7-18)25-21-8-4-5-9-22(21)30-17-16-29-20-13-11-19(12-14-20)24(27)28/h1-15H,16-17H2,(H,25,26)(H,27,28).
What are the key properties of 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid?
4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid has a molecular weight of 403.43 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68690016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).