9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C36H39NO4 — CID 165152639

IUPAC9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2c(c1O)[C@H](CC)CCN2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H39NO4/c1-5-23-16-17-37(36(40)41-20-30-27-12-8-6-10-25(27)26-11-7-9-13-28(26)30)31-19-32(38)34(35(39)33(23)31)29-18-22(4)14-15-24(29)21(2)3/h6-13,18-19,23-24,29-30,38-39H,2,5,14-17,20H2,1,3-4H3/t23-,24+,29-/m1/s1
InChIKeyAMKFZZZSYMWIAD-UAABGXCFSA-N
MW549.71 g/mol
LogP8.77
Rot. Bonds5

About 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 165152639) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID165152639
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2c(c1O)[C@H](CC)CCN2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H39NO4/c1-5-23-16-17-37(36(40)41-20-30-27-12-8-6-10-25(27)26-11-7-9-13-28(26)30)31-19-32(38)34(35(39)33(23)31)29-18-22(4)14-15-24(29)21(2)3/h6-13,18-19,23-24,29-30,38-39H,2,5,14-17,20H2,1,3-4H3/t23-,24+,29-/m1/s1
InChIKeyAMKFZZZSYMWIAD-UAABGXCFSA-N
XLogP8.77
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl (4R)-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 167639273
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 167709506
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)phenol
CID 164818433
4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid
CID 146453758
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 165152639) is 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2c(c1O)[C@H](CC)CCN2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is AMKFZZZSYMWIAD-UAABGXCFSA-N. The full InChI is InChI=1S/C36H39NO4/c1-5-23-16-17-37(36(40)41-20-30-27-12-8-6-10-25(27)26-11-7-9-13-28(26)30)31-19-32(38)34(35(39)33(23)31)29-18-22(4)14-15-24(29)21(2)3/h6-13,18-19,23-24,29-30,38-39H,2,5,14-17,20H2,1,3-4H3/t23-,24+,29-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 165152639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).