1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C45H52BrClN2O12 — CID 157107880

About 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 157107880) has the molecular formula C45H52BrClN2O12 and a molecular weight of 928.27 g/mol. Its IUPAC name is 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• PubChem CID: 157107880
• Molecular Formula: C45H52BrClN2O12
• Molecular Weight: 928.27 g/mol
• Exact Mass: 926.24
• IUPAC Name: 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• SMILES: C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1.C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OCCCl)c1.CCCBr
• InChI: InChI=1S/C22H24ClNO6.C20H21NO6.C3H7Br/c1-13-20(14-6-7-16(26-2)17(10-14)30-9-8-23)24(22(13)25)15-11-18(27-3)21(29-5)19(12-15)28-4;1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4;1-2-3-4/h6-7,10-12,20H,1,8-9H2,2-5H3;6-10,18,22H,1H2,2-5H3;2-3H2,1H3/t20-;18-;/m11./s1
• InChIKey: AGMWTHPVEFINHJ-IAZFWKABSA-N
• XLogP: 8.84
• TPSA: 143.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.27
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The IUPAC name of 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 157107880) is 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

What is the SMILES notation for 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The canonical SMILES for 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1.C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OCCCl)c1.CCCBr.

What is the InChIKey of 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The InChIKey is AGMWTHPVEFINHJ-IAZFWKABSA-N. The full InChI is InChI=1S/C22H24ClNO6.C20H21NO6.C3H7Br/c1-13-20(14-6-7-16(26-2)17(10-14)30-9-8-23)24(22(13)25)15-11-18(27-3)21(29-5)19(12-15)28-4;1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4;1-2-3-4/h6-7,10-12,20H,1,8-9H2,2-5H3;6-10,18,22H,1H2,2-5H3;2-3H2,1H3/t20-;18-;/m11./s1.

What are the key properties of 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 928.27 g/mol, XLogP of 8.84, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 157107880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).