cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid

C21H17ClO6 — CID 146493702

IUPACcis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1OCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C21H17ClO6/c22-16-3-1-2-14-17(23)11-18(28-20(14)16)12-4-6-13(7-5-12)26-8-9-27-19-10-15(19)21(24)25/h1-7,11,15,19H,8-10H2,(H,24,25)/t15-,19+/m0/s1
InChIKeySDRFAWDRVMHDLT-HNAYVOBHSA-N
MW400.81 g/mol
LogP3.98
Rot. Bonds7

About cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid (PubChem CID 146493702) has the molecular formula C21H17ClO6 and a molecular weight of 400.81 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
PubChem CID146493702
Molecular FormulaC21H17ClO6
Molecular Weight400.81 g/mol
Exact Mass400.07
IUPAC Namecis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1OCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C21H17ClO6/c22-16-3-1-2-14-17(23)11-18(28-20(14)16)12-4-6-13(7-5-12)26-8-9-27-19-10-15(19)21(24)25/h1-7,11,15,19H,8-10H2,(H,24,25)/t15-,19+/m0/s1
InChIKeySDRFAWDRVMHDLT-HNAYVOBHSA-N
XLogP3.98
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
CID 146509815
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
8-chloro-2-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
CID 146509837
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 146443522
methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
CID 146443560
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid (CID 146493702) is cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1OCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid?
The InChIKey is SDRFAWDRVMHDLT-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H17ClO6/c22-16-3-1-2-14-17(23)11-18(28-20(14)16)12-4-6-13(7-5-12)26-8-9-27-19-10-15(19)21(24)25/h1-7,11,15,19H,8-10H2,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid has a molecular weight of 400.81 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146493702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).