3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid

C48H47ClN2O5 — CID 90946830

IUPAC3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccc(OC(=O)C=Cc3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)c(Cl)c3)c(C34CC5CC(CC(C5)C3)C4)c2)nc1
InChIInChI=1S/C48H47ClN2O5/c49-41-17-28(1-6-38(41)36-4-7-42(52)39(18-36)47-20-30-11-31(21-47)13-32(12-30)22-47)3-10-45(55)56-43-8-5-37(46-50-26-29(27-51-46)2-9-44(53)54)19-40(43)48-23-33-14-34(24-48)16-35(15-33)25-48/h1-10,17-19,26-27,30-35,52H,11-16,20-25H2,(H,53,54)
InChIKeySUWXXSAFGDDPNF-UHFFFAOYSA-N
MW767.37 g/mol
LogP10.82
Rot. Bonds9

About 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid

3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 90946830) has the molecular formula C48H47ClN2O5 and a molecular weight of 767.37 g/mol. Its IUPAC name is 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID90946830
Molecular FormulaC48H47ClN2O5
Molecular Weight767.37 g/mol
Exact Mass766.32
IUPAC Name3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccc(OC(=O)C=Cc3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)c(Cl)c3)c(C34CC5CC(CC(C5)C3)C4)c2)nc1
InChIInChI=1S/C48H47ClN2O5/c49-41-17-28(1-6-38(41)36-4-7-42(52)39(18-36)47-20-30-11-31(21-47)13-32(12-30)22-47)3-10-45(55)56-43-8-5-37(46-50-26-29(27-51-46)2-9-44(53)54)19-40(43)48-23-33-14-34(24-48)16-35(15-33)25-48/h1-10,17-19,26-27,30-35,52H,11-16,20-25H2,(H,53,54)
InChIKeySUWXXSAFGDDPNF-UHFFFAOYSA-N
XLogP10.82
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid (CID 90946830) is 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(-c2ccc(OC(=O)C=Cc3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)c(Cl)c3)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.
What is the InChIKey of 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is SUWXXSAFGDDPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClN2O5/c49-41-17-28(1-6-38(41)36-4-7-42(52)39(18-36)47-20-30-11-31(21-47)13-32(12-30)22-47)3-10-45(55)56-43-8-5-37(46-50-26-29(27-51-46)2-9-44(53)54)19-40(43)48-23-33-14-34(24-48)16-35(15-33)25-48/h1-10,17-19,26-27,30-35,52H,11-16,20-25H2,(H,53,54).
What are the key properties of 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid?
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 767.37 g/mol, XLogP of 10.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 90946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).