1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid

C24H27NO6 — CID 129167885

IUPAC1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
SMILESO=C(c1cccc(OCCCCC2OCCO2)c1)N1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C24H27NO6/c26-22(25-16-24(17-25,23(27)28)19-8-2-1-3-9-19)18-7-6-10-20(15-18)29-12-5-4-11-21-30-13-14-31-21/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,27,28)
InChIKeyLMDCHYZWKYTSOF-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.09
Rot. Bonds9

About 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid

1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid (PubChem CID 129167885) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
PubChem CID129167885
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
SMILESO=C(c1cccc(OCCCCC2OCCO2)c1)N1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C24H27NO6/c26-22(25-16-24(17-25,23(27)28)19-8-2-1-3-9-19)18-7-6-10-20(15-18)29-12-5-4-11-21-30-13-14-31-21/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,27,28)
InChIKeyLMDCHYZWKYTSOF-UHFFFAOYSA-N
XLogP3.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
CID 145136004
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
(3,3-difluoroazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462347
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
2-[3-(2,2-dicyclopropylmorpholine-4-carbonyl)phenoxy]acetic acid
CID 136552167
(3S)-1-[3-(2-morpholin-4-ylethoxy)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125023013
(3R)-1-[3-(2-morpholin-4-ylethoxy)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125023014
[8-(2-ethoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(3-ethoxyphenyl)methanone
CID 131663288
4-[3-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238893

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid (CID 129167885) is 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid is O=C(c1cccc(OCCCCC2OCCO2)c1)N1CC(C(=O)O)(c2ccccc2)C1.
What is the InChIKey of 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?
The InChIKey is LMDCHYZWKYTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c26-22(25-16-24(17-25,23(27)28)19-8-2-1-3-9-19)18-7-6-10-20(15-18)29-12-5-4-11-21-30-13-14-31-21/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,27,28).
What are the key properties of 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?
1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid has a molecular weight of 425.48 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid is sourced from PubChem (CID 129167885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).