(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate

C23H23NO3 — CID 174428207

IUPAC(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate
SMILESNc1cc(OC(=O)CCCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3/c24-21-16-20(14-15-22(21)26-17-19-10-5-2-6-11-19)27-23(25)13-7-12-18-8-3-1-4-9-18/h1-6,8-11,14-16H,7,12-13,17,24H2
InChIKeyMTNUBOHSGSKTLV-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.78
Rot. Bonds8

About (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate

(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate (PubChem CID 174428207) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate.

Molecular Properties

Compound Name(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate
PubChem CID174428207
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate
SMILESNc1cc(OC(=O)CCCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3/c24-21-16-20(14-15-22(21)26-17-19-10-5-2-6-11-19)27-23(25)13-7-12-18-8-3-1-4-9-18/h1-6,8-11,14-16H,7,12-13,17,24H2
InChIKeyMTNUBOHSGSKTLV-UHFFFAOYSA-N
XLogP4.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
benzyl 4-phenylbutanoate
CID 11961623
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
phenyl 5-phenylpentanoate
CID 10944973
formic acid;phenyl 4-phenylbutanoate
CID 70492478
3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
CID 56957808
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
CID 141435964
CID 70464798
CID 70464798
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate?
The IUPAC name of (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate (CID 174428207) is (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate.
What is the SMILES notation for (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate?
The canonical SMILES for (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate is Nc1cc(OC(=O)CCCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate?
The InChIKey is MTNUBOHSGSKTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c24-21-16-20(14-15-22(21)26-17-19-10-5-2-6-11-19)27-23(25)13-7-12-18-8-3-1-4-9-18/h1-6,8-11,14-16H,7,12-13,17,24H2.
What are the key properties of (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate?
(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate has a molecular weight of 361.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate is sourced from PubChem (CID 174428207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).