ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate

C24H26N2O4 — CID 91345342

IUPACethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C24H26N2O4/c1-2-30-23(29)26-25-19-11-12-24(15-16-3-7-20(27)8-4-16)18(14-19)6-5-17-13-21(28)9-10-22(17)24/h3-4,7-10,13-14,27-28H,2,5-6,11-12,15H2,1H3,(H,26,29)/t24-/m0/s1
InChIKeyJXNLVYMWFPBWNG-DEOSSOPVSA-N
MW406.48 g/mol
LogP4.35
Rot. Bonds4

About ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate

ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate (PubChem CID 91345342) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate
PubChem CID91345342
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C24H26N2O4/c1-2-30-23(29)26-25-19-11-12-24(15-16-3-7-20(27)8-4-16)18(14-19)6-5-17-13-21(28)9-10-22(17)24/h3-4,7-10,13-14,27-28H,2,5-6,11-12,15H2,1H3,(H,26,29)/t24-/m0/s1
InChIKeyJXNLVYMWFPBWNG-DEOSSOPVSA-N
XLogP4.35
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate (CID 91345342) is ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate is CCOC(=O)NN=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccc(O)cc2)CC1.
What is the InChIKey of ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate?
The InChIKey is JXNLVYMWFPBWNG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-2-30-23(29)26-25-19-11-12-24(15-16-3-7-20(27)8-4-16)18(14-19)6-5-17-13-21(28)9-10-22(17)24/h3-4,7-10,13-14,27-28H,2,5-6,11-12,15H2,1H3,(H,26,29)/t24-/m0/s1.
What are the key properties of ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate?
ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate has a molecular weight of 406.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(4aS)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-3,4,9,10-tetrahydrophenanthren-2-ylidene]amino]carbamate is sourced from PubChem (CID 91345342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).