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

C30H31NO4 — CID 90644599

IUPAC2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C30H31NO4/c32-29(18-21-4-2-1-3-5-21)31-16-17-35-28-20-26(14-15-27(28)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-30(33)34/h1-5,10-15,20,22-23H,6-9,16-19H2,(H,33,34)
InChIKeyYJIYGWCDPSNCBF-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.07
Rot. Bonds6

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

2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 90644599) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID90644599
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C30H31NO4/c32-29(18-21-4-2-1-3-5-21)31-16-17-35-28-20-26(14-15-27(28)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-30(33)34/h1-5,10-15,20,22-23H,6-9,16-19H2,(H,33,34)
InChIKeyYJIYGWCDPSNCBF-UHFFFAOYSA-N
XLogP6.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 90644599) is 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is YJIYGWCDPSNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-29(18-21-4-2-1-3-5-21)31-16-17-35-28-20-26(14-15-27(28)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-30(33)34/h1-5,10-15,20,22-23H,6-9,16-19H2,(H,33,34).
What are the key properties of 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 469.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).