ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate

C24H29ClO3 — CID 68854756

IUPACethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)cc1Cl
InChIInChI=1S/C24H29ClO3/c1-4-27-24(26)21(12-16(2)3)20-13-19(18-8-6-5-7-9-18)23(14-22(20)25)28-15-17-10-11-17/h5-9,13-14,16-17,21H,4,10-12,15H2,1-3H3
InChIKeyLDZBUFAAVNRRPE-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.49
Rot. Bonds9

About ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate

ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate (PubChem CID 68854756) has the molecular formula C24H29ClO3 and a molecular weight of 400.95 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate
PubChem CID68854756
Molecular FormulaC24H29ClO3
Molecular Weight400.95 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)cc1Cl
InChIInChI=1S/C24H29ClO3/c1-4-27-24(26)21(12-16(2)3)20-13-19(18-8-6-5-7-9-18)23(14-22(20)25)28-15-17-10-11-17/h5-9,13-14,16-17,21H,4,10-12,15H2,1-3H3
InChIKeyLDZBUFAAVNRRPE-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
CID 58150497
ethyl 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylpentanoate
CID 58150533
ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
CID 158833893
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
CID 66940615
2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
CID 58150506
1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate
CID 159350342
ethyl 3-[4-(cyclohexylmethoxy)-3-phenylphenyl]prop-2-enoate
CID 142646014
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313
3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
CID 66940755
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
ethyl (2R)-2-chloro-2-(2-phenylphenyl)acetate
CID 124634186
2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid
CID 66940716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate (CID 68854756) is ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate?
The InChIKey is LDZBUFAAVNRRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO3/c1-4-27-24(26)21(12-16(2)3)20-13-19(18-8-6-5-7-9-18)23(14-22(20)25)28-15-17-10-11-17/h5-9,13-14,16-17,21H,4,10-12,15H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate?
ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate has a molecular weight of 400.95 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate is sourced from PubChem (CID 68854756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).