[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C26H29ClN2O6 — CID 90428310

IUPAC[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC1(C)CCc2cc(OCc3cc4onc(N(C(=O)O)C(=O)OC(C)(C)C)c4cc3Cl)ccc2C1
InChIInChI=1S/C26H29ClN2O6/c1-25(2,3)34-24(32)29(23(30)31)22-19-12-20(27)17(11-21(19)35-28-22)14-33-18-7-6-16-13-26(4,5)9-8-15(16)10-18/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,30,31)
InChIKeyQGPWRQTYRPAYRY-UHFFFAOYSA-N
MW500.98 g/mol
LogP6.99
Rot. Bonds4

About [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 90428310) has the molecular formula C26H29ClN2O6 and a molecular weight of 500.98 g/mol. Its IUPAC name is [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID90428310
Molecular FormulaC26H29ClN2O6
Molecular Weight500.98 g/mol
Exact Mass500.17
IUPAC Name[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC1(C)CCc2cc(OCc3cc4onc(N(C(=O)O)C(=O)OC(C)(C)C)c4cc3Cl)ccc2C1
InChIInChI=1S/C26H29ClN2O6/c1-25(2,3)34-24(32)29(23(30)31)22-19-12-20(27)17(11-21(19)35-28-22)14-33-18-7-6-16-13-26(4,5)9-8-15(16)10-18/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,30,31)
InChIKeyQGPWRQTYRPAYRY-UHFFFAOYSA-N
XLogP6.99
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 90428310) is [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC1(C)CCc2cc(OCc3cc4onc(N(C(=O)O)C(=O)OC(C)(C)C)c4cc3Cl)ccc2C1.
What is the InChIKey of [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is QGPWRQTYRPAYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O6/c1-25(2,3)34-24(32)29(23(30)31)22-19-12-20(27)17(11-21(19)35-28-22)14-33-18-7-6-16-13-26(4,5)9-8-15(16)10-18/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,30,31).
What are the key properties of [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 500.98 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 90428310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).