ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate

C40H36N4O4 — CID 90873622

IUPACethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)c2ccccc2n3CC)c(C(O)C=C=O)cc1Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C40H36N4O4/c1-4-43-35-13-9-7-11-27(35)29-21-25(15-17-37(29)43)41-33-24-32(40(47)48-6-3)34(23-31(33)39(46)19-20-45)42-26-16-18-38-30(22-26)28-12-8-10-14-36(28)44(38)5-2/h7-19,21-24,39,41-42,46H,4-6H2,1-3H3
InChIKeyBHTKZFKUPVNLHB-UHFFFAOYSA-N
MW636.75 g/mol
LogP9.03
Rot. Bonds10

About ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate

ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate (PubChem CID 90873622) has the molecular formula C40H36N4O4 and a molecular weight of 636.75 g/mol. Its IUPAC name is ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate.

Molecular Properties

Compound Nameethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate
PubChem CID90873622
Molecular FormulaC40H36N4O4
Molecular Weight636.75 g/mol
Exact Mass636.27
IUPAC Nameethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)c2ccccc2n3CC)c(C(O)C=C=O)cc1Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C40H36N4O4/c1-4-43-35-13-9-7-11-27(35)29-21-25(15-17-37(29)43)41-33-24-32(40(47)48-6-3)34(23-31(33)39(46)19-20-45)42-26-16-18-38-30(22-26)28-12-8-10-14-36(28)44(38)5-2/h7-19,21-24,39,41-42,46H,4-6H2,1-3H3
InChIKeyBHTKZFKUPVNLHB-UHFFFAOYSA-N
XLogP9.03
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate?
The IUPAC name of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate (CID 90873622) is ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate.
What is the SMILES notation for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate?
The canonical SMILES for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate is CCOC(=O)c1cc(Nc2ccc3c(c2)c2ccccc2n3CC)c(C(O)C=C=O)cc1Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate?
The InChIKey is BHTKZFKUPVNLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O4/c1-4-43-35-13-9-7-11-27(35)29-21-25(15-17-37(29)43)41-33-24-32(40(47)48-6-3)34(23-31(33)39(46)19-20-45)42-26-16-18-38-30(22-26)28-12-8-10-14-36(28)44(38)5-2/h7-19,21-24,39,41-42,46H,4-6H2,1-3H3.
What are the key properties of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate?
ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate has a molecular weight of 636.75 g/mol, XLogP of 9.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate is sourced from PubChem (CID 90873622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).