2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C29H29Cl2NO6S — CID 53372010

IUPAC2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4ccc(-c5cc(Cl)cc(Cl)c5)cc4)CCOC3)ccc2O1
InChIInChI=1S/C29H29Cl2NO6S/c1-28(2)10-9-20-15-25(7-8-26(20)38-28)39(35,36)32(17-27(33)34)29(11-12-37-18-29)22-5-3-19(4-6-22)21-13-23(30)16-24(31)14-21/h3-8,13-16H,9-12,17-18H2,1-2H3,(H,33,34)
InChIKeyOLXMFKAKXAAVKQ-UHFFFAOYSA-N
MW590.53 g/mol
LogP6.16
Rot. Bonds7

About 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53372010) has the molecular formula C29H29Cl2NO6S and a molecular weight of 590.53 g/mol. Its IUPAC name is 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53372010
Molecular FormulaC29H29Cl2NO6S
Molecular Weight590.53 g/mol
Exact Mass589.11
IUPAC Name2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4ccc(-c5cc(Cl)cc(Cl)c5)cc4)CCOC3)ccc2O1
InChIInChI=1S/C29H29Cl2NO6S/c1-28(2)10-9-20-15-25(7-8-26(20)38-28)39(35,36)32(17-27(33)34)29(11-12-37-18-29)22-5-3-19(4-6-22)21-13-23(30)16-24(31)14-21/h3-8,13-16H,9-12,17-18H2,1-2H3,(H,33,34)
InChIKeyOLXMFKAKXAAVKQ-UHFFFAOYSA-N
XLogP6.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53372010) is 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4ccc(-c5cc(Cl)cc(Cl)c5)cc4)CCOC3)ccc2O1.
What is the InChIKey of 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is OLXMFKAKXAAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2NO6S/c1-28(2)10-9-20-15-25(7-8-26(20)38-28)39(35,36)32(17-27(33)34)29(11-12-37-18-29)22-5-3-19(4-6-22)21-13-23(30)16-24(31)14-21/h3-8,13-16H,9-12,17-18H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 590.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(3,5-dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53372010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).