ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate

C36H39ClO4 — CID 77277185

IUPACethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OCC
InChIInChI=1S/C36H39ClO4/c1-3-39-34(38)13-11-29-17-30(37)19-31(35(29)40-4-2)28-10-12-33(41-23-24-8-6-5-7-9-24)32(18-28)36-20-25-14-26(21-36)16-27(15-25)22-36/h5-13,17-19,25-27H,3-4,14-16,20-23H2,1-2H3
InChIKeySLCLQHQFRCLTOL-UHFFFAOYSA-N
MW571.16 g/mol
LogP9.03
Rot. Bonds10

About ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate

ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate (PubChem CID 77277185) has the molecular formula C36H39ClO4 and a molecular weight of 571.16 g/mol. Its IUPAC name is ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
PubChem CID77277185
Molecular FormulaC36H39ClO4
Molecular Weight571.16 g/mol
Exact Mass570.25
IUPAC Nameethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OCC
InChIInChI=1S/C36H39ClO4/c1-3-39-34(38)13-11-29-17-30(37)19-31(35(29)40-4-2)28-10-12-33(41-23-24-8-6-5-7-9-24)32(18-28)36-20-25-14-26(21-36)16-27(15-25)22-36/h5-13,17-19,25-27H,3-4,14-16,20-23H2,1-2H3
InChIKeySLCLQHQFRCLTOL-UHFFFAOYSA-N
XLogP9.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate (CID 77277185) is ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OCC.
What is the InChIKey of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate?
The InChIKey is SLCLQHQFRCLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClO4/c1-3-39-34(38)13-11-29-17-30(37)19-31(35(29)40-4-2)28-10-12-33(41-23-24-8-6-5-7-9-24)32(18-28)36-20-25-14-26(21-36)16-27(15-25)22-36/h5-13,17-19,25-27H,3-4,14-16,20-23H2,1-2H3.
What are the key properties of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate?
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate has a molecular weight of 571.16 g/mol, XLogP of 9.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 77277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).