(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one

C18H22ClNO3 — CID 132544968

IUPAC(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
SMILESC=C(C)[C@@H]1C[C@@H](Cl)[C@@]2(C)[C@@H](C1)OC(=O)N2c1ccc(OC)cc1
InChIInChI=1S/C18H22ClNO3/c1-11(2)12-9-15(19)18(3)16(10-12)23-17(21)20(18)13-5-7-14(22-4)8-6-13/h5-8,12,15-16H,1,9-10H2,2-4H3/t12-,15-,16-,18+/m1/s1
InChIKeyKYCHCKWRRDZWAQ-YMCQQKJTSA-N
MW335.83 g/mol
LogP4.37
Rot. Bonds3

About (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one

(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one (PubChem CID 132544968) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
PubChem CID132544968
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
SMILESC=C(C)[C@@H]1C[C@@H](Cl)[C@@]2(C)[C@@H](C1)OC(=O)N2c1ccc(OC)cc1
InChIInChI=1S/C18H22ClNO3/c1-11(2)12-9-15(19)18(3)16(10-12)23-17(21)20(18)13-5-7-14(22-4)8-6-13/h5-8,12,15-16H,1,9-10H2,2-4H3/t12-,15-,16-,18+/m1/s1
InChIKeyKYCHCKWRRDZWAQ-YMCQQKJTSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one (CID 132544968) is (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one is C=C(C)[C@@H]1C[C@@H](Cl)[C@@]2(C)[C@@H](C1)OC(=O)N2c1ccc(OC)cc1.
What is the InChIKey of (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The InChIKey is KYCHCKWRRDZWAQ-YMCQQKJTSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-11(2)12-9-15(19)18(3)16(10-12)23-17(21)20(18)13-5-7-14(22-4)8-6-13/h5-8,12,15-16H,1,9-10H2,2-4H3/t12-,15-,16-,18+/m1/s1.
What are the key properties of (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
(3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one has a molecular weight of 335.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7aR)-4-chloro-3-(4-methoxyphenyl)-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one is sourced from PubChem (CID 132544968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).