2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one

C46H47ClO8 — CID 123976746

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
SMILESCCOc1ccc(Cc2cc(C3OC4(COCC(=O)COC4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C46H47ClO8/c1-2-51-40-21-18-33(19-22-40)24-38-25-37(20-23-41(38)47)42-43(52-26-34-12-6-3-7-13-34)44(53-27-35-14-8-4-9-15-35)45(54-28-36-16-10-5-11-17-36)46(55-42)31-49-29-39(48)30-50-32-46/h3-23,25,42-45H,2,24,26-32H2,1H3
InChIKeyOCUDVWQDSPREFZ-UHFFFAOYSA-N
MW763.33 g/mol
LogP8.51
Rot. Bonds14

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one (PubChem CID 123976746) has the molecular formula C46H47ClO8 and a molecular weight of 763.33 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
PubChem CID123976746
Molecular FormulaC46H47ClO8
Molecular Weight763.33 g/mol
Exact Mass762.30
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
SMILESCCOc1ccc(Cc2cc(C3OC4(COCC(=O)COC4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C46H47ClO8/c1-2-51-40-21-18-33(19-22-40)24-38-25-37(20-23-41(38)47)42-43(52-26-34-12-6-3-7-13-34)44(53-27-35-14-8-4-9-15-35)45(54-28-36-16-10-5-11-17-36)46(55-42)31-49-29-39(48)30-50-32-46/h3-23,25,42-45H,2,24,26-32H2,1H3
InChIKeyOCUDVWQDSPREFZ-UHFFFAOYSA-N
XLogP8.51
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one (CID 123976746) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one is CCOc1ccc(Cc2cc(C3OC4(COCC(=O)COC4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one?
The InChIKey is OCUDVWQDSPREFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClO8/c1-2-51-40-21-18-33(19-22-40)24-38-25-37(20-23-41(38)47)42-43(52-26-34-12-6-3-7-13-34)44(53-27-35-14-8-4-9-15-35)45(54-28-36-16-10-5-11-17-36)46(55-42)31-49-29-39(48)30-50-32-46/h3-23,25,42-45H,2,24,26-32H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one has a molecular weight of 763.33 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one is sourced from PubChem (CID 123976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).