2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid

C20H16ClN3O3 — CID 143298384

IUPAC2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1ccccc1
InChIInChI=1S/C20H16ClN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,15,19,22H,(H,25,26)
InChIKeyNBYKGCQDMIVQES-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.72
Rot. Bonds5

About 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid

2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid (PubChem CID 143298384) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
PubChem CID143298384
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1ccccc1
InChIInChI=1S/C20H16ClN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,15,19,22H,(H,25,26)
InChIKeyNBYKGCQDMIVQES-UHFFFAOYSA-N
XLogP3.72
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid
CID 142810978
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
(2R)-2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 42177498
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
[(Z)-(6-aminocyclohexa-2,4-dien-1-ylidene)amino]-[2-[carboxy(phenyl)methoxy]-5-chlorophenyl]azanide
CID 142810971
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid
CID 142810968
(2R)-2-(2-bromo-4-chlorophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 7706069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid (CID 143298384) is 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1ccccc1.
What is the InChIKey of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The InChIKey is NBYKGCQDMIVQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,15,19,22H,(H,25,26).
What are the key properties of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid has a molecular weight of 381.82 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid is sourced from PubChem (CID 143298384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).