butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate

C43H49N3O3 — CID 150841794

IUPACbutyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate
SMILESC=CC(=O)N(CCCCCC(C(=O)OCCCC)N(NC(C)C)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C43H49N3O3/c1-5-7-27-49-43(48)41(46(44-30(3)4)40-25-16-22-36-34-20-13-11-18-32(34)29-38(36)40)23-9-8-14-26-45(42(47)6-2)39-24-15-21-35-33-19-12-10-17-31(33)28-37(35)39/h6,10-13,15-22,24-25,30,41,44H,2,5,7-9,14,23,26-29H2,1,3-4H3
InChIKeyKODJCYSACDDJLH-UHFFFAOYSA-N
MW655.88 g/mol
LogP9.04
Rot. Bonds16

About butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate

butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate (PubChem CID 150841794) has the molecular formula C43H49N3O3 and a molecular weight of 655.88 g/mol. Its IUPAC name is butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate.

Molecular Properties

Compound Namebutyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate
PubChem CID150841794
Molecular FormulaC43H49N3O3
Molecular Weight655.88 g/mol
Exact Mass655.38
IUPAC Namebutyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate
SMILESC=CC(=O)N(CCCCCC(C(=O)OCCCC)N(NC(C)C)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C43H49N3O3/c1-5-7-27-49-43(48)41(46(44-30(3)4)40-25-16-22-36-34-20-13-11-18-32(34)29-38(36)40)23-9-8-14-26-45(42(47)6-2)39-24-15-21-35-33-19-12-10-17-31(33)28-37(35)39/h6,10-13,15-22,24-25,30,41,44H,2,5,7-9,14,23,26-29H2,1,3-4H3
InChIKeyKODJCYSACDDJLH-UHFFFAOYSA-N
XLogP9.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate with MolForge

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Related Compounds

N-(9H-fluoren-1-yl)-N-propylprop-2-enamide
CID 150861275
N-decyl-N-(2-phenylphenyl)prop-2-enamide
CID 172713254
N-(9H-fluoren-1-yl)-N-tetradecyl-9H-fluoren-1-amine
CID 150228680
N-[9H-fluoren-1-yl(dimethyl)silyl]dodecan-2-amine
CID 87342848
9H-fluoren-1-ylmethyl 2-chlorohexanoate
CID 175075714
N-butyl-N-phenylprop-2-enamide
CID 43619884
(2S)-2-[ethyl(9H-fluoren-1-yl)amino]-3-hydroxypropanoic acid
CID 151202956
1-prop-1-enyl-9H-fluorene;1,1,1-trimethoxy-2-(methoxymethyl)decane
CID 161289439
1-(9H-fluoren-1-yl)hexadecan-1-one
CID 139905434
1-(3,3-diethoxydodec-1-en-4-yl)-9H-fluorene
CID 150198679
[2-[2-(dimethylamino)ethyl]-9H-fluoren-1-yl] prop-2-enoate
CID 151882204
4-[9H-fluoren-1-yl(dimethoxy)methyl]dodecan-1-amine
CID 152556680

Frequently Asked Questions

What is the IUPAC name of butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate?
The IUPAC name of butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate (CID 150841794) is butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate.
What is the SMILES notation for butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate?
The canonical SMILES for butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate is C=CC(=O)N(CCCCCC(C(=O)OCCCC)N(NC(C)C)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate?
The InChIKey is KODJCYSACDDJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O3/c1-5-7-27-49-43(48)41(46(44-30(3)4)40-25-16-22-36-34-20-13-11-18-32(34)29-38(36)40)23-9-8-14-26-45(42(47)6-2)39-24-15-21-35-33-19-12-10-17-31(33)28-37(35)39/h6,10-13,15-22,24-25,30,41,44H,2,5,7-9,14,23,26-29H2,1,3-4H3.
What are the key properties of butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate?
butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate has a molecular weight of 655.88 g/mol, XLogP of 9.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[9H-fluoren-1-yl-(propan-2-ylamino)amino]-7-[9H-fluoren-1-yl(prop-2-enoyl)amino]heptanoate is sourced from PubChem (CID 150841794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).