(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid

C28H35ClO6 — CID 10345960

IUPAC(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(Oc1ccc(OCCCOc2cc3c(cc2Cl)C(C(C)C)=CC(C)(C)O3)cc1)C(=O)O
InChIInChI=1S/C28H35ClO6/c1-7-28(6,26(30)31)34-20-11-9-19(10-12-20)32-13-8-14-33-25-16-24-21(15-23(25)29)22(18(2)3)17-27(4,5)35-24/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,30,31)/t28-/m1/s1
InChIKeyGQNNUKCONOVZTK-MUUNZHRXSA-N
MW503.04 g/mol
LogP7.03
Rot. Bonds11

About (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid

(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid (PubChem CID 10345960) has the molecular formula C28H35ClO6 and a molecular weight of 503.04 g/mol. Its IUPAC name is (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
PubChem CID10345960
Molecular FormulaC28H35ClO6
Molecular Weight503.04 g/mol
Exact Mass502.21
IUPAC Name(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(Oc1ccc(OCCCOc2cc3c(cc2Cl)C(C(C)C)=CC(C)(C)O3)cc1)C(=O)O
InChIInChI=1S/C28H35ClO6/c1-7-28(6,26(30)31)34-20-11-9-19(10-12-20)32-13-8-14-33-25-16-24-21(15-23(25)29)22(18(2)3)17-27(4,5)35-24/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,30,31)/t28-/m1/s1
InChIKeyGQNNUKCONOVZTK-MUUNZHRXSA-N
XLogP7.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
CID 70887271
methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate
CID 150349365
2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
CID 11502868
(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
2-(4-carbamoylphenoxy)-2-methylbutanoic acid
CID 114990324
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 18626041
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
CID 21303593
(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 11363175
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid (CID 10345960) is (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid is CC[C@@](C)(Oc1ccc(OCCCOc2cc3c(cc2Cl)C(C(C)C)=CC(C)(C)O3)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid?
The InChIKey is GQNNUKCONOVZTK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35ClO6/c1-7-28(6,26(30)31)34-20-11-9-19(10-12-20)32-13-8-14-33-25-16-24-21(15-23(25)29)22(18(2)3)17-27(4,5)35-24/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,30,31)/t28-/m1/s1.
What are the key properties of (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid?
(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid has a molecular weight of 503.04 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 10345960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).