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

C35H37ClO4 — CID 77277166

IUPACethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC
InChIInChI=1S/C35H37ClO4/c1-3-39-33(37)12-10-28-16-29(36)18-30(34(28)38-2)27-9-11-32(40-22-23-7-5-4-6-8-23)31(17-27)35-19-24-13-25(20-35)15-26(14-24)21-35/h4-12,16-18,24-26H,3,13-15,19-22H2,1-2H3
InChIKeyFHXBXDBAMSUZLW-UHFFFAOYSA-N
MW557.13 g/mol
LogP8.64
Rot. Bonds9

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

ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate (PubChem CID 77277166) has the molecular formula C35H37ClO4 and a molecular weight of 557.13 g/mol. Its IUPAC name is ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
PubChem CID77277166
Molecular FormulaC35H37ClO4
Molecular Weight557.13 g/mol
Exact Mass556.24
IUPAC Nameethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC
InChIInChI=1S/C35H37ClO4/c1-3-39-33(37)12-10-28-16-29(36)18-30(34(28)38-2)27-9-11-32(40-22-23-7-5-4-6-8-23)31(17-27)35-19-24-13-25(20-35)15-26(14-24)21-35/h4-12,16-18,24-26H,3,13-15,19-22H2,1-2H3
InChIKeyFHXBXDBAMSUZLW-UHFFFAOYSA-N
XLogP8.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 58.64
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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Related Compounds

ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 173068422
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
CID 67389605
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
CID 87382209
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate (CID 77277166) is ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC.
What is the InChIKey of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate?
The InChIKey is FHXBXDBAMSUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClO4/c1-3-39-33(37)12-10-28-16-29(36)18-30(34(28)38-2)27-9-11-32(40-22-23-7-5-4-6-8-23)31(17-27)35-19-24-13-25(20-35)15-26(14-24)21-35/h4-12,16-18,24-26H,3,13-15,19-22H2,1-2H3.
What are the key properties of ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate?
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate has a molecular weight of 557.13 g/mol, XLogP of 8.64, 9 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-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 77277166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).