[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate

C20H20ClNO5 — CID 129068981

IUPAC[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1
InChIInChI=1S/C20H20ClNO5/c21-15-6-7-17(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(22)2-1-3-18(19)27-20(23)24/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,23,24)
InChIKeyRZJZOWOJUHSYQS-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.58
Rot. Bonds6

About [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate

[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate (PubChem CID 129068981) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate
PubChem CID129068981
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1
InChIInChI=1S/C20H20ClNO5/c21-15-6-7-17(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(22)2-1-3-18(19)27-20(23)24/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,23,24)
InChIKeyRZJZOWOJUHSYQS-UHFFFAOYSA-N
XLogP4.58
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-benzoxazin-8-yl] hydrogen carbonate?
The IUPAC name of [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate (CID 129068981) is [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate.
What is the SMILES notation for [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate?
The canonical SMILES for [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate is O=C(O)Oc1cccc2c1OCCN2Cc1cc(Cl)ccc1OCC1CC1.
What is the InChIKey of [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate?
The InChIKey is RZJZOWOJUHSYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c21-15-6-7-17(26-12-13-4-5-13)14(10-15)11-22-8-9-25-19-16(22)2-1-3-18(19)27-20(23)24/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-benzoxazin-8-yl] hydrogen carbonate?
[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate has a molecular weight of 389.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate is sourced from PubChem (CID 129068981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).