ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate

C27H29ClO3 — CID 90798682

IUPACethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)ccc1Cl
InChIInChI=1S/C27H29ClO3/c1-2-31-26(30)8-5-22-12-20(3-6-24(22)28)21-4-7-25(29)23(13-21)27-14-17-9-18(15-27)11-19(10-17)16-27/h3-8,12-13,17-19,29H,2,9-11,14-16H2,1H3
InChIKeyFXMKBWQZBBFCIO-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.76
Rot. Bonds5

About ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate

ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate (PubChem CID 90798682) has the molecular formula C27H29ClO3 and a molecular weight of 436.98 g/mol. Its IUPAC name is ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
PubChem CID90798682
Molecular FormulaC27H29ClO3
Molecular Weight436.98 g/mol
Exact Mass436.18
IUPAC Nameethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)ccc1Cl
InChIInChI=1S/C27H29ClO3/c1-2-31-26(30)8-5-22-12-20(3-6-24(22)28)21-4-7-25(29)23(13-21)27-14-17-9-18(15-27)11-19(10-17)16-27/h3-8,12-13,17-19,29H,2,9-11,14-16H2,1H3
InChIKeyFXMKBWQZBBFCIO-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
CID 87382209
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
CID 11463895
[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4310072
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
CID 136503999
ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
CID 137037476
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate (CID 90798682) is ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)ccc1Cl.
What is the InChIKey of ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate?
The InChIKey is FXMKBWQZBBFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO3/c1-2-31-26(30)8-5-22-12-20(3-6-24(22)28)21-4-7-25(29)23(13-21)27-14-17-9-18(15-27)11-19(10-17)16-27/h3-8,12-13,17-19,29H,2,9-11,14-16H2,1H3.
What are the key properties of ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate?
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate has a molecular weight of 436.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 90798682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).