1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one

C38H49Cl2NO10 — CID 158791440

IUPAC1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one
SMILESCCOC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCOC1=C(N(C)c2ccc(Cl)cc2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO5.C12H18O5.C8H9Cl/c1-5-22-16-14(20(4)12-8-6-11(19)7-9-12)17(21)24-15(16)13-10-23-18(2,3)25-13;1-5-14-9-7(2)11(13)16-10(9)8-6-15-12(3,4)17-8;1-2-7-3-5-8(9)6-4-7/h6-9,13,15H,5,10H2,1-4H3;8,10H,5-6H2,1-4H3;3-6H,2H2,1H3/t13-,15+;8-,10+;/m00./s1
InChIKeyISICAJPURMKSOG-MKVIXWDCSA-N
MW750.71 g/mol
LogP7.38
Rot. Bonds9

About 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one

1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one (PubChem CID 158791440) has the molecular formula C38H49Cl2NO10 and a molecular weight of 750.71 g/mol. Its IUPAC name is 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one
PubChem CID158791440
Molecular FormulaC38H49Cl2NO10
Molecular Weight750.71 g/mol
Exact Mass749.27
IUPAC Name1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one
SMILESCCOC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCOC1=C(N(C)c2ccc(Cl)cc2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO5.C12H18O5.C8H9Cl/c1-5-22-16-14(20(4)12-8-6-11(19)7-9-12)17(21)24-15(16)13-10-23-18(2,3)25-13;1-5-14-9-7(2)11(13)16-10(9)8-6-15-12(3,4)17-8;1-2-7-3-5-8(9)6-4-7/h6-9,13,15H,5,10H2,1-4H3;8,10H,5-6H2,1-4H3;3-6H,2H2,1H3/t13-,15+;8-,10+;/m00./s1
InChIKeyISICAJPURMKSOG-MKVIXWDCSA-N
XLogP7.38
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one?
The IUPAC name of 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one (CID 158791440) is 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one.
What is the SMILES notation for 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one?
The canonical SMILES for 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one is CCOC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCOC1=C(N(C)c2ccc(Cl)cc2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.CCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one?
The InChIKey is ISICAJPURMKSOG-MKVIXWDCSA-N. The full InChI is InChI=1S/C18H22ClNO5.C12H18O5.C8H9Cl/c1-5-22-16-14(20(4)12-8-6-11(19)7-9-12)17(21)24-15(16)13-10-23-18(2,3)25-13;1-5-14-9-7(2)11(13)16-10(9)8-6-15-12(3,4)17-8;1-2-7-3-5-8(9)6-4-7/h6-9,13,15H,5,10H2,1-4H3;8,10H,5-6H2,1-4H3;3-6H,2H2,1H3/t13-,15+;8-,10+;/m00./s1.
What are the key properties of 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one?
1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one has a molecular weight of 750.71 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 158791440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).