1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

C21H18ClNO3 — CID 129243765

IUPAC1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(C#Cc4cccc(Cl)c4)ccc3C2)C1
InChIInChI=1S/C21H18ClNO3/c22-18-3-1-2-14(8-18)4-5-15-6-7-16-10-19(13-26-20(16)9-15)23-11-17(12-23)21(24)25/h1-3,6-9,17,19H,10-13H2,(H,24,25)
InChIKeyIMVSCXMILVIKLH-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.06
Rot. Bonds2

About 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (PubChem CID 129243765) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
PubChem CID129243765
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(C#Cc4cccc(Cl)c4)ccc3C2)C1
InChIInChI=1S/C21H18ClNO3/c22-18-3-1-2-14(8-18)4-5-15-6-7-16-10-19(13-26-20(16)9-15)23-11-17(12-23)21(24)25/h1-3,6-9,17,19H,10-13H2,(H,24,25)
InChIKeyIMVSCXMILVIKLH-UHFFFAOYSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
CID 145339138
1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
CID 129243899
1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
CID 129243654
1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
CID 129308673
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
7-chloro-3,4-dihydro-2H-chromen-3-ol
CID 15110076
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 120745890
3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid
CID 126676021

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (CID 129243765) is 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2COc3cc(C#Cc4cccc(Cl)c4)ccc3C2)C1.
What is the InChIKey of 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The InChIKey is IMVSCXMILVIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-18-3-1-2-14(8-18)4-5-15-6-7-16-10-19(13-26-20(16)9-15)23-11-17(12-23)21(24)25/h1-3,6-9,17,19H,10-13H2,(H,24,25).
What are the key properties of 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 129243765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).