(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide

C45H40N2O4 — CID 99650429

IUPAC(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(C3(c4ccc(NC(=O)[C@@H](C)Oc5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1
InChIInChI=1S/C45H40N2O4/c1-29-11-9-13-37(27-29)50-31(3)43(48)46-35-23-19-33(20-24-35)45(41-17-7-5-15-39(41)40-16-6-8-18-42(40)45)34-21-25-36(26-22-34)47-44(49)32(4)51-38-14-10-12-30(2)28-38/h5-28,31-32H,1-4H3,(H,46,48)(H,47,49)/t31-,32+
InChIKeyJZMYQPXOXGUQMY-MEKGRNQZSA-N
MW672.83 g/mol
LogP9.48
Rot. Bonds10

About (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide

(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide (PubChem CID 99650429) has the molecular formula C45H40N2O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide
PubChem CID99650429
Molecular FormulaC45H40N2O4
Molecular Weight672.83 g/mol
Exact Mass672.30
IUPAC Name(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(C3(c4ccc(NC(=O)[C@@H](C)Oc5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1
InChIInChI=1S/C45H40N2O4/c1-29-11-9-13-37(27-29)50-31(3)43(48)46-35-23-19-33(20-24-35)45(41-17-7-5-15-39(41)40-16-6-8-18-42(40)45)34-21-25-36(26-22-34)47-44(49)32(4)51-38-14-10-12-30(2)28-38/h5-28,31-32H,1-4H3,(H,46,48)(H,47,49)/t31-,32+
InChIKeyJZMYQPXOXGUQMY-MEKGRNQZSA-N
XLogP9.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3937440
(2S)-2-(3-methylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 40771480
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2S)-2-(3-methylphenoxy)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7925185
(2S)-N-(3,5-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 2168120
(2R)-2-chloro-N-[4-[9-[4-[[(2R)-2-chloropropanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide
CID 99129240
N-methyl-4-[2-(3-methylphenoxy)propanoylamino]benzamide
CID 43888206
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
N,N-dimethyl-4-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzamide
CID 8698425
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701
4-tert-butyl-N-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]benzamide
CID 17235023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide (CID 99650429) is (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C3(c4ccc(NC(=O)[C@@H](C)Oc5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1.
What is the InChIKey of (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide?
The InChIKey is JZMYQPXOXGUQMY-MEKGRNQZSA-N. The full InChI is InChI=1S/C45H40N2O4/c1-29-11-9-13-37(27-29)50-31(3)43(48)46-35-23-19-33(20-24-35)45(41-17-7-5-15-39(41)40-16-6-8-18-42(40)45)34-21-25-36(26-22-34)47-44(49)32(4)51-38-14-10-12-30(2)28-38/h5-28,31-32H,1-4H3,(H,46,48)(H,47,49)/t31-,32+.
What are the key properties of (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide?
(2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide has a molecular weight of 672.83 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylphenoxy)-N-[4-[9-[4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]phenyl]fluoren-9-yl]phenyl]propanamide is sourced from PubChem (CID 99650429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).