2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C18H17NO6 — CID 162669101

IUPAC2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1cc(CCc2cccc3c2oc(=O)n3CC(=O)O)ccc1O
InChIInChI=1S/C18H17NO6/c1-24-15-9-11(6-8-14(15)20)5-7-12-3-2-4-13-17(12)25-18(23)19(13)10-16(21)22/h2-4,6,8-9,20H,5,7,10H2,1H3,(H,21,22)
InChIKeyTXLVJNXHFOYVAM-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.18
Rot. Bonds6

About 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162669101) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162669101
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1cc(CCc2cccc3c2oc(=O)n3CC(=O)O)ccc1O
InChIInChI=1S/C18H17NO6/c1-24-15-9-11(6-8-14(15)20)5-7-12-3-2-4-13-17(12)25-18(23)19(13)10-16(21)22/h2-4,6,8-9,20H,5,7,10H2,1H3,(H,21,22)
InChIKeyTXLVJNXHFOYVAM-UHFFFAOYSA-N
XLogP2.18
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid with MolForge

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Related Compounds

3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N,N-dipropylacetamide
CID 11198965
3-(3-Hydroxybenzyl)-5-methylbenzooxazol-2-one
CID 44631884
methyl 2-[7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 168293774
7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-(4-methylpent-3-enyl)-1,3-benzoxazol-2-one
CID 168296850
3-(4-Isopropoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 647474
3-(4-Ethoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 648088
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
CID 2087553
3-[3-methoxy-4-(pentyloxy)benzyl]-5-methyl-1,3-benzoxazol-2(3H)-one
CID 5182862
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 5310273

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162669101) is 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is COc1cc(CCc2cccc3c2oc(=O)n3CC(=O)O)ccc1O.
What is the InChIKey of 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is TXLVJNXHFOYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-24-15-9-11(6-8-14(15)20)5-7-12-3-2-4-13-17(12)25-18(23)19(13)10-16(21)22/h2-4,6,8-9,20H,5,7,10H2,1H3,(H,21,22).
What are the key properties of 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 343.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162669101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).