2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C29H28N2O4 — CID 58064473

IUPAC2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C29H28N2O4/c32-28(33)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-25-27(18-23)34-16-15-31(25)29-30-24-3-1-2-4-26(24)35-29/h1-4,9-14,18-20H,5-8,15-17H2,(H,32,33)
InChIKeySIKGBQSGSOEPGB-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.77
Rot. Bonds5

About 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064473) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064473
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C29H28N2O4/c32-28(33)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-25-27(18-23)34-16-15-31(25)29-30-24-3-1-2-4-26(24)35-29/h1-4,9-14,18-20H,5-8,15-17H2,(H,32,33)
InChIKeySIKGBQSGSOEPGB-UHFFFAOYSA-N
XLogP6.77
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064473) is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is SIKGBQSGSOEPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c32-28(33)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-25-27(18-23)34-16-15-31(25)29-30-24-3-1-2-4-26(24)35-29/h1-4,9-14,18-20H,5-8,15-17H2,(H,32,33).
What are the key properties of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 468.55 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).