2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid

C27H29NO5 — CID 15106504

IUPAC2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H29NO5/c1-2-20-11-16-25(33-19-26(29)30)24(18-20)28-27(31)22-12-14-23(15-13-22)32-17-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3,(H,28,31)(H,29,30)
InChIKeyVHZZKQBZMDQMSA-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.37
Rot. Bonds12

About 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid

2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid (PubChem CID 15106504) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
PubChem CID15106504
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H29NO5/c1-2-20-11-16-25(33-19-26(29)30)24(18-20)28-27(31)22-12-14-23(15-13-22)32-17-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3,(H,28,31)(H,29,30)
InChIKeyVHZZKQBZMDQMSA-UHFFFAOYSA-N
XLogP5.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106525
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
CID 19882680
ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106500
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
CID 15106478
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid (CID 15106504) is 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid is CCc1ccc(OCC(=O)O)c(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1.
What is the InChIKey of 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid?
The InChIKey is VHZZKQBZMDQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-2-20-11-16-25(33-19-26(29)30)24(18-20)28-27(31)22-12-14-23(15-13-22)32-17-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid?
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 447.53 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 15106504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).