ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate

C43H56N4O4 — CID 118328477

IUPACethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
SMILESC=CCN(CC=C)c1ccc2c(c1)OC1=CC(C)(N(CC=C)CC=C)C=CC1=C2c1cc(N(C)C)c(N(CC)CCCC(=O)OCC)cc1OC
InChIInChI=1S/C43H56N4O4/c1-11-23-46(24-12-2)32-19-20-33-39(28-32)51-40-31-43(7,47(25-13-3)26-14-4)22-21-34(40)42(33)35-29-36(44(8)9)37(30-38(35)49-10)45(15-5)27-17-18-41(48)50-16-6/h11-14,19-22,28-31H,1-4,15-18,23-27H2,5-10H3
InChIKeyXWZZKNRCEHTJIF-UHFFFAOYSA-N
MW692.94 g/mol
LogP8.19
Rot. Bonds20

About ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate

ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate (PubChem CID 118328477) has the molecular formula C43H56N4O4 and a molecular weight of 692.94 g/mol. Its IUPAC name is ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
PubChem CID118328477
Molecular FormulaC43H56N4O4
Molecular Weight692.94 g/mol
Exact Mass692.43
IUPAC Nameethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
SMILESC=CCN(CC=C)c1ccc2c(c1)OC1=CC(C)(N(CC=C)CC=C)C=CC1=C2c1cc(N(C)C)c(N(CC)CCCC(=O)OCC)cc1OC
InChIInChI=1S/C43H56N4O4/c1-11-23-46(24-12-2)32-19-20-33-39(28-32)51-40-31-43(7,47(25-13-3)26-14-4)22-21-34(40)42(33)35-29-36(44(8)9)37(30-38(35)49-10)45(15-5)27-17-18-41(48)50-16-6/h11-14,19-22,28-31H,1-4,15-18,23-27H2,5-10H3
InChIKeyXWZZKNRCEHTJIF-UHFFFAOYSA-N
XLogP8.19
TPSA57.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?
The IUPAC name of ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate (CID 118328477) is ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate.
What is the SMILES notation for ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?
The canonical SMILES for ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate is C=CCN(CC=C)c1ccc2c(c1)OC1=CC(C)(N(CC=C)CC=C)C=CC1=C2c1cc(N(C)C)c(N(CC)CCCC(=O)OCC)cc1OC.
What is the InChIKey of ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?
The InChIKey is XWZZKNRCEHTJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O4/c1-11-23-46(24-12-2)32-19-20-33-39(28-32)51-40-31-43(7,47(25-13-3)26-14-4)22-21-34(40)42(33)35-29-36(44(8)9)37(30-38(35)49-10)45(15-5)27-17-18-41(48)50-16-6/h11-14,19-22,28-31H,1-4,15-18,23-27H2,5-10H3.
What are the key properties of ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?
ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate has a molecular weight of 692.94 g/mol, XLogP of 8.19, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate is sourced from PubChem (CID 118328477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).