1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate

C28H23ClN4O5 — CID 144532994

IUPAC1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(O)O)cc2)c2ncncc12)c1ccccc1Cl
InChIInChI=1S/C28H23ClN4O5/c1-16(19-4-2-3-5-23(19)29)37-28(36)33-24-14-32-38-27(24)21-11-10-20(26-22(21)13-30-15-31-26)18-8-6-17(7-9-18)12-25(34)35/h2-11,13-16,25,34-35H,12H2,1H3,(H,33,36)
InChIKeyNWLGMWMULDIQQR-UHFFFAOYSA-N
MW530.97 g/mol
LogP5.77
Rot. Bonds7

About 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 144532994) has the molecular formula C28H23ClN4O5 and a molecular weight of 530.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate
PubChem CID144532994
Molecular FormulaC28H23ClN4O5
Molecular Weight530.97 g/mol
Exact Mass530.14
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(O)O)cc2)c2ncncc12)c1ccccc1Cl
InChIInChI=1S/C28H23ClN4O5/c1-16(19-4-2-3-5-23(19)29)37-28(36)33-24-14-32-38-27(24)21-11-10-20(26-22(21)13-30-15-31-26)18-8-6-17(7-9-18)12-25(34)35/h2-11,13-16,25,34-35H,12H2,1H3,(H,33,36)
InChIKeyNWLGMWMULDIQQR-UHFFFAOYSA-N
XLogP5.77
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
CID 71265873
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
CID 71265924
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid
CID 71266376
2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
CID 71265840
2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
CID 71266050
1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71266558
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid
CID 137172788
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
CID 68752160
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate (CID 144532994) is 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(O)O)cc2)c2ncncc12)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is NWLGMWMULDIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5/c1-16(19-4-2-3-5-23(19)29)37-28(36)33-24-14-32-38-27(24)21-11-10-20(26-22(21)13-30-15-31-26)18-8-6-17(7-9-18)12-25(34)35/h2-11,13-16,25,34-35H,12H2,1H3,(H,33,36).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 530.97 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 144532994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).