4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid

C35H43NO4 — CID 142049452

IUPAC4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid
SMILESCC(=O)CCCCC(CCc1ccccc1OCc1ccc(CN2CCCC2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H43NO4/c1-27(37)8-2-3-9-28(24-29-17-20-33(21-18-29)35(38)39)16-19-32-10-4-5-11-34(32)40-26-31-14-12-30(13-15-31)25-36-22-6-7-23-36/h4-5,10-15,17-18,20-21,28H,2-3,6-9,16,19,22-26H2,1H3,(H,38,39)
InChIKeyBQKSEGTYWKDUKM-UHFFFAOYSA-N
MW541.73 g/mol
LogP7.50
Rot. Bonds16

About 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid

4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid (PubChem CID 142049452) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid.

Molecular Properties

Compound Name4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid
PubChem CID142049452
Molecular FormulaC35H43NO4
Molecular Weight541.73 g/mol
Exact Mass541.32
IUPAC Name4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid
SMILESCC(=O)CCCCC(CCc1ccccc1OCc1ccc(CN2CCCC2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H43NO4/c1-27(37)8-2-3-9-28(24-29-17-20-33(21-18-29)35(38)39)16-19-32-10-4-5-11-34(32)40-26-31-14-12-30(13-15-31)25-36-22-6-7-23-36/h4-5,10-15,17-18,20-21,28H,2-3,6-9,16,19,22-26H2,1H3,(H,38,39)
InChIKeyBQKSEGTYWKDUKM-UHFFFAOYSA-N
XLogP7.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid
CID 59210772
4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
CID 142049502
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
CID 142049428
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid
CID 142049545
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704

Frequently Asked Questions

What is the IUPAC name of 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid?
The IUPAC name of 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid (CID 142049452) is 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid.
What is the SMILES notation for 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid?
The canonical SMILES for 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid is CC(=O)CCCCC(CCc1ccccc1OCc1ccc(CN2CCCC2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid?
The InChIKey is BQKSEGTYWKDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4/c1-27(37)8-2-3-9-28(24-29-17-20-33(21-18-29)35(38)39)16-19-32-10-4-5-11-34(32)40-26-31-14-12-30(13-15-31)25-36-22-6-7-23-36/h4-5,10-15,17-18,20-21,28H,2-3,6-9,16,19,22-26H2,1H3,(H,38,39).
What are the key properties of 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid?
4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid has a molecular weight of 541.73 g/mol, XLogP of 7.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid is sourced from PubChem (CID 142049452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).