2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid

C21H31NO6 — CID 119186015

IUPAC2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCC2CCCOC2C(C)(C)C)ccc1OCC(=O)O
InChIInChI=1S/C21H31NO6/c1-5-26-17-11-14(8-9-16(17)28-13-18(23)24)20(25)22-12-15-7-6-10-27-19(15)21(2,3)4/h8-9,11,15,19H,5-7,10,12-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyRZXOGNMESPLYGV-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.12
Rot. Bonds8

About 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 119186015) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
PubChem CID119186015
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCC2CCCOC2C(C)(C)C)ccc1OCC(=O)O
InChIInChI=1S/C21H31NO6/c1-5-26-17-11-14(8-9-16(17)28-13-18(23)24)20(25)22-12-15-7-6-10-27-19(15)21(2,3)4/h8-9,11,15,19H,5-7,10,12-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyRZXOGNMESPLYGV-UHFFFAOYSA-N
XLogP3.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2R,3R)-2-tert-butyloxan-3-yl]methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125153084
N-[(2-tert-butyloxan-3-yl)methyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 86972106
2-[4-(cyclohexylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119179211
2-[2-ethoxy-4-[2-(oxolan-2-yl)ethylcarbamoyl]phenoxy]acetic acid
CID 119180117
2-[2-ethoxy-4-(oxan-4-ylcarbamoyl)phenoxy]acetic acid
CID 122135254
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
2-[2-ethoxy-4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenoxy]acetic acid
CID 119182463
2-[2-ethoxy-4-(propan-2-ylcarbamoyl)phenoxy]acetic acid
CID 119179061
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
2-[2-ethoxy-4-(2-methylpropylcarbamoyl)phenoxy]acetic acid
CID 119179235
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119181430
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid (CID 119186015) is 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)NCC2CCCOC2C(C)(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is RZXOGNMESPLYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-5-26-17-11-14(8-9-16(17)28-13-18(23)24)20(25)22-12-15-7-6-10-27-19(15)21(2,3)4/h8-9,11,15,19H,5-7,10,12-13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119186015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).