4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C20H20ClNO4 — CID 89444570

IUPAC4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1
InChIInChI=1S/C20H20ClNO4/c21-15-6-7-18(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(20(23)24)2-1-3-17(19)22/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,23,24)
InChIKeyUDWCZAHLKFUVDG-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.23
Rot. Bonds6

About 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 89444570) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID89444570
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1
InChIInChI=1S/C20H20ClNO4/c21-15-6-7-18(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(20(23)24)2-1-3-17(19)22/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,23,24)
InChIKeyUDWCZAHLKFUVDG-UHFFFAOYSA-N
XLogP4.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 89444570) is 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1.
What is the InChIKey of 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is UDWCZAHLKFUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-15-6-7-18(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(20(23)24)2-1-3-17(19)22/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,23,24).
What are the key properties of 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 89444570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).